REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1hk5_1_A DATA FIRST_RESID 3 DATA SEQUENCE HKSEVAHRFK DLGEENFKAL VLIAFAQYLQ QCPFEDHVKL VNEVTEFAKT DATA SEQUENCE cVADESAENc DKSLHTLFGD KLcTVATLRE TYGEMADccA KQEPERNEcF DATA SEQUENCE LQHKDDNPNL PRLVRPEVDV McTAFHDNEE TFLKKYLYEI ARRHPYFYAP DATA SEQUENCE ELLFFAKRYK AAFTEccQAA DKAAcLLPKL DELRDEGKAS SAKQRLKcAS DATA SEQUENCE LQKFGERAFK AWAVAHLSQR FPKAEFAEVS KLVTDLTKVH TEccHGDLLE DATA SEQUENCE cADDRADLAK YIcENQDSIS SKLKEccEKP LLEKSHcIAE VENDEMPADL DATA SEQUENCE PSLAADFVES KDVcKNYAEA KDVFLGMFLY EYARRHPDYS VVLLLRLAKT DATA SEQUENCE YETTLEKccA AADPHEcYAK VFDEFKPLVE EPQNLIKQNc ELFEQLGEYK DATA SEQUENCE FQNALLVRYT KKVPQVSTPT LVEVSRNLGK VGSKccKHPE AKRMPcAEDY DATA SEQUENCE LSVVLNQLcV LHEKTPVSDR VTKccTESLV NRRPcFSALE VDETYVPKEF DATA SEQUENCE NAETFTFHAD IcTLSEKERQ IKKQTALVEL VKHKPKATKE QLKAVMDDFA DATA SEQUENCE AFVEKccKAD DKETcFAEEG KKLVAASQAA LG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.330 175.328 0.004 0.000 0.993 3 H CA 0.000 56.023 56.048 -0.042 0.000 1.023 3 H CB 0.000 29.727 29.762 -0.059 0.000 1.292 4 K N 0.263 120.750 120.400 0.144 0.000 2.314 4 K HA 0.279 4.605 4.320 0.009 0.000 0.198 4 K C -0.002 176.646 176.600 0.080 0.000 1.045 4 K CA 0.834 57.174 56.287 0.089 0.000 0.988 4 K CB 0.929 33.467 32.500 0.064 0.000 0.783 4 K HN -0.004 nan 8.250 nan 0.000 0.484 5 S N 0.433 116.185 115.700 0.086 0.000 2.779 5 S HA 0.171 4.646 4.470 0.009 0.000 0.293 5 S C 0.129 174.812 174.600 0.139 0.000 1.150 5 S CA -0.679 57.575 58.200 0.091 0.000 1.057 5 S CB 1.029 64.252 63.200 0.038 0.000 1.021 5 S HN 0.129 nan 8.310 nan 0.000 0.485 6 E N 2.430 122.725 120.200 0.160 0.000 2.051 6 E HA -0.130 4.226 4.350 0.009 0.000 0.192 6 E C 1.897 178.623 176.600 0.211 0.000 0.991 6 E CA 1.604 58.122 56.400 0.197 0.000 0.799 6 E CB -0.071 29.729 29.700 0.166 0.000 0.748 6 E HN 0.679 nan 8.360 nan 0.000 0.449 7 V N 1.657 121.691 119.914 0.201 0.000 2.231 7 V HA -0.334 3.791 4.120 0.009 0.000 0.248 7 V C 2.493 178.673 176.094 0.142 0.000 1.054 7 V CA 2.054 64.488 62.300 0.224 0.000 1.015 7 V CB -1.303 30.626 31.823 0.177 0.000 0.638 7 V HN 0.290 nan 8.190 nan 0.000 0.444 8 A N -0.623 122.222 122.820 0.041 0.000 1.903 8 A HA -0.354 3.972 4.320 0.009 0.000 0.219 8 A C 2.260 179.945 177.584 0.168 0.000 1.191 8 A CA 2.548 54.593 52.037 0.013 0.000 0.638 8 A CB -1.130 17.859 19.000 -0.018 0.000 0.823 8 A HN 0.807 nan 8.150 nan 0.000 0.451 9 H N -1.120 118.001 119.070 0.085 0.000 2.293 9 H HA -0.110 4.452 4.556 0.009 0.000 0.300 9 H C 2.383 177.787 175.328 0.127 0.000 1.082 9 H CA 1.119 57.229 56.048 0.104 0.000 1.308 9 H CB 0.054 29.878 29.762 0.104 0.000 1.375 9 H HN 0.273 nan 8.280 nan 0.000 0.495 10 R N 0.155 120.714 120.500 0.097 0.000 2.091 10 R HA -0.161 4.185 4.340 0.009 0.000 0.238 10 R C 2.310 178.695 176.300 0.141 0.000 1.136 10 R CA 1.053 57.191 56.100 0.062 0.000 0.959 10 R CB -1.265 29.163 30.300 0.213 0.000 0.856 10 R HN 0.362 nan 8.270 nan 0.000 0.437 11 F N 2.128 122.064 119.950 -0.024 0.000 2.069 11 F HA -0.211 4.321 4.527 0.009 0.000 0.298 11 F C 2.247 177.984 175.800 -0.105 0.000 1.113 11 F CA 1.703 59.550 58.000 -0.255 0.000 1.214 11 F CB -0.056 38.643 39.000 -0.501 0.000 0.978 11 F HN -0.090 nan 8.300 nan 0.000 0.474 12 K N -0.278 120.232 120.400 0.183 0.000 2.032 12 K HA -0.225 4.101 4.320 0.009 0.000 0.209 12 K C 1.343 177.965 176.600 0.037 0.000 1.048 12 K CA 1.952 58.315 56.287 0.127 0.000 0.927 12 K CB -0.590 32.014 32.500 0.175 0.000 0.712 12 K HN 0.473 nan 8.250 nan 0.000 0.441 13 D N -0.532 119.890 120.400 0.037 0.000 2.328 13 D HA -0.038 4.607 4.640 0.009 0.000 0.221 13 D C 1.320 177.605 176.300 -0.026 0.000 1.072 13 D CA 0.107 54.111 54.000 0.008 0.000 0.850 13 D CB 0.292 41.107 40.800 0.025 0.000 0.922 13 D HN -0.029 nan 8.370 nan 0.000 0.516 14 L N 0.309 121.500 121.223 -0.054 0.000 2.445 14 L HA 0.469 4.814 4.340 0.009 0.000 0.207 14 L C 1.010 177.823 176.870 -0.094 0.000 1.053 14 L CA 1.449 56.266 54.840 -0.039 0.000 0.841 14 L CB -0.060 42.020 42.059 0.035 0.000 1.074 14 L HN 0.347 nan 8.230 nan 0.000 0.479 15 G N -0.346 108.312 108.800 -0.237 0.000 2.629 15 G HA2 -0.183 3.783 3.960 0.009 0.000 0.686 15 G HA3 -0.183 3.783 3.960 0.009 0.000 0.686 15 G C 0.331 174.942 174.900 -0.481 0.000 1.232 15 G CA 0.070 44.991 45.100 -0.299 0.000 0.803 15 G HN 0.197 nan 8.290 nan 0.000 0.638 16 E N -0.178 119.734 120.200 -0.481 0.000 2.051 16 E HA -0.162 4.194 4.350 0.009 0.000 0.192 16 E C 2.160 178.733 176.600 -0.045 0.000 0.991 16 E CA 1.678 57.861 56.400 -0.363 0.000 0.799 16 E CB -0.030 29.638 29.700 -0.053 0.000 0.748 16 E HN 0.541 nan 8.360 nan 0.000 0.449 17 E N 0.705 120.897 120.200 -0.013 0.000 2.051 17 E HA -0.181 4.174 4.350 0.009 0.000 0.192 17 E C 1.891 178.527 176.600 0.061 0.000 0.991 17 E CA 0.889 57.316 56.400 0.046 0.000 0.799 17 E CB -0.461 29.262 29.700 0.037 0.000 0.748 17 E HN 0.319 nan 8.360 nan 0.000 0.449 18 N N 0.398 119.119 118.700 0.034 0.000 2.188 18 N HA -0.122 4.624 4.740 0.009 0.000 0.184 18 N C 1.765 177.316 175.510 0.068 0.000 1.018 18 N CA 0.530 53.605 53.050 0.041 0.000 0.858 18 N CB -0.516 37.983 38.487 0.020 0.000 0.989 18 N HN 0.108 nan 8.380 nan 0.000 0.426 19 F N 2.300 122.194 119.950 -0.094 0.000 2.069 19 F HA -0.167 4.366 4.527 0.009 0.000 0.298 19 F C 2.181 178.011 175.800 0.049 0.000 1.113 19 F CA 1.584 59.555 58.000 -0.049 0.000 1.214 19 F CB -0.043 38.865 39.000 -0.154 0.000 0.978 19 F HN -0.098 nan 8.300 nan 0.000 0.474 20 K N -0.090 120.478 120.400 0.280 0.000 2.103 20 K HA -0.162 4.164 4.320 0.009 0.000 0.207 20 K C 2.210 178.865 176.600 0.091 0.000 1.048 20 K CA 1.248 57.656 56.287 0.202 0.000 0.930 20 K CB -0.493 32.133 32.500 0.209 0.000 0.716 20 K HN 0.376 nan 8.250 nan 0.000 0.444 21 A N 0.903 123.768 122.820 0.075 0.000 1.968 21 A HA -0.047 4.279 4.320 0.009 0.000 0.217 21 A C 2.032 179.632 177.584 0.026 0.000 1.169 21 A CA 0.969 53.046 52.037 0.066 0.000 0.638 21 A CB -0.356 18.688 19.000 0.074 0.000 0.812 21 A HN 0.130 nan 8.150 nan 0.000 0.446 22 L N -0.738 120.462 121.223 -0.038 0.000 2.131 22 L HA -0.086 4.259 4.340 0.009 0.000 0.206 22 L C 2.418 179.230 176.870 -0.098 0.000 1.087 22 L CA 0.626 55.413 54.840 -0.088 0.000 0.767 22 L CB -0.423 41.548 42.059 -0.147 0.000 0.917 22 L HN 0.206 nan 8.230 nan 0.000 0.441 23 V N 0.148 119.977 119.914 -0.142 0.000 2.490 23 V HA -0.282 3.844 4.120 0.009 0.000 0.250 23 V C 2.376 178.591 176.094 0.202 0.000 1.061 23 V CA 1.581 63.870 62.300 -0.017 0.000 1.064 23 V CB -0.302 31.495 31.823 -0.043 0.000 0.670 23 V HN 0.322 nan 8.190 nan 0.000 0.461 24 L N -0.004 121.298 121.223 0.133 0.000 2.005 24 L HA -0.108 4.238 4.340 0.009 0.000 0.207 24 L C 2.172 179.124 176.870 0.136 0.000 1.072 24 L CA 1.953 56.889 54.840 0.159 0.000 0.744 24 L CB -0.419 41.715 42.059 0.125 0.000 0.895 24 L HN 0.214 nan 8.230 nan 0.000 0.433 25 I N -0.296 120.325 120.570 0.085 0.000 2.286 25 I HA -0.284 3.892 4.170 0.009 0.000 0.248 25 I C 2.605 178.758 176.117 0.060 0.000 1.115 25 I CA 1.095 62.431 61.300 0.060 0.000 1.392 25 I CB -0.724 37.297 38.000 0.034 0.000 1.065 25 I HN 0.380 nan 8.210 nan 0.000 0.418 26 A N 0.815 123.658 122.820 0.039 0.000 1.877 26 A HA -0.205 4.120 4.320 0.009 0.000 0.216 26 A C 2.081 179.769 177.584 0.173 0.000 1.186 26 A CA 1.625 53.669 52.037 0.011 0.000 0.620 26 A CB -0.967 17.924 19.000 -0.182 0.000 0.822 26 A HN 0.336 nan 8.150 nan 0.000 0.443 27 F N -0.053 120.053 119.950 0.259 0.000 2.325 27 F HA 0.037 4.569 4.527 0.009 0.000 0.299 27 F C 2.658 178.594 175.800 0.228 0.000 1.090 27 F CA 0.765 58.942 58.000 0.295 0.000 1.392 27 F CB -0.254 38.910 39.000 0.274 0.000 1.053 27 F HN 0.255 nan 8.300 nan 0.000 0.521 28 A N -0.716 122.197 122.820 0.155 0.000 2.014 28 A HA -0.150 4.175 4.320 0.009 0.000 0.218 28 A C 2.027 179.661 177.584 0.083 0.000 1.163 28 A CA 1.023 53.048 52.037 -0.020 0.000 0.652 28 A CB -0.534 18.421 19.000 -0.075 0.000 0.808 28 A HN 0.429 nan 8.150 nan 0.000 0.449 29 Q N -2.213 117.640 119.800 0.088 0.000 2.378 29 Q HA -0.053 4.293 4.340 0.009 0.000 0.205 29 Q C 1.084 177.022 176.000 -0.103 0.000 0.954 29 Q CA 1.045 56.832 55.803 -0.027 0.000 0.901 29 Q CB -0.040 28.641 28.738 -0.094 0.000 0.981 29 Q HN 0.878 nan 8.270 nan 0.000 0.483 30 Y N -0.922 119.415 120.300 0.061 0.000 2.472 30 Y HA 0.061 4.617 4.550 0.009 0.000 0.288 30 Y C 0.588 176.450 175.900 -0.063 0.000 1.154 30 Y CA -0.166 57.936 58.100 0.004 0.000 1.238 30 Y CB 0.577 39.019 38.460 -0.031 0.000 1.287 30 Y HN -0.046 nan 8.280 nan 0.000 0.524 31 L N 2.307 123.659 121.223 0.215 0.000 2.480 31 L HA 0.130 4.476 4.340 0.009 0.000 0.243 31 L C 0.833 177.938 176.870 0.392 0.000 1.315 31 L CA 0.439 55.366 54.840 0.145 0.000 1.231 31 L CB -0.441 41.776 42.059 0.264 0.000 1.444 31 L HN 0.324 nan 8.230 nan 0.000 0.409 32 Q N -0.544 119.431 119.800 0.292 0.000 2.500 32 Q HA -0.104 4.241 4.340 0.009 0.000 0.213 32 Q C 1.104 177.289 176.000 0.309 0.000 0.974 32 Q CA 0.783 56.736 55.803 0.249 0.000 0.918 32 Q CB 0.250 29.070 28.738 0.135 0.000 0.980 32 Q HN 0.571 nan 8.270 nan 0.000 0.505 33 Q N -0.808 119.265 119.800 0.455 0.000 2.378 33 Q HA 0.082 4.427 4.340 0.009 0.000 0.216 33 Q C 0.422 176.582 176.000 0.266 0.000 0.892 33 Q CA 0.148 56.124 55.803 0.289 0.000 0.931 33 Q CB 0.628 29.424 28.738 0.096 0.000 1.086 33 Q HN 0.296 nan 8.270 nan 0.000 0.528 34 C N 4.482 123.999 119.300 0.362 0.000 2.644 34 C HA 0.224 4.689 4.460 0.009 0.000 0.417 34 C C -1.576 173.545 174.990 0.219 0.000 1.304 34 C CA -1.018 58.104 59.018 0.174 0.000 2.035 34 C CB 0.230 27.944 27.740 -0.042 0.000 2.673 34 C HN 0.281 nan 8.230 nan 0.000 0.602 35 P HA -0.014 nan 4.420 nan 0.000 0.271 35 P C 0.644 177.905 177.300 -0.065 0.000 1.233 35 P CA 0.005 63.150 63.100 0.076 0.000 0.789 35 P CB 0.430 32.142 31.700 0.019 0.000 0.951 36 F N 2.004 121.722 119.950 -0.387 0.000 2.069 36 F HA -0.224 4.308 4.527 0.009 0.000 0.298 36 F C 1.858 177.491 175.800 -0.277 0.000 1.113 36 F CA 2.057 59.695 58.000 -0.604 0.000 1.214 36 F CB -0.965 37.711 39.000 -0.539 0.000 0.978 36 F HN 0.270 nan 8.300 nan 0.000 0.474 37 E N 0.042 120.075 120.200 -0.278 0.000 2.331 37 E HA -0.185 4.170 4.350 0.009 0.000 0.199 37 E C 1.599 178.023 176.600 -0.295 0.000 1.008 37 E CA 1.376 57.596 56.400 -0.300 0.000 0.843 37 E CB -0.542 29.084 29.700 -0.123 0.000 0.761 37 E HN 0.465 nan 8.360 nan 0.000 0.507 38 D N -0.666 119.561 120.400 -0.288 0.000 2.137 38 D HA -0.063 4.582 4.640 0.009 0.000 0.202 38 D C 1.627 177.704 176.300 -0.372 0.000 0.970 38 D CA 0.845 54.664 54.000 -0.302 0.000 0.837 38 D CB -0.063 40.554 40.800 -0.306 0.000 0.981 38 D HN 0.281 nan 8.370 nan 0.000 0.475 39 H N -0.072 118.807 119.070 -0.318 0.000 2.389 39 H HA -0.000 4.561 4.556 0.009 0.000 0.299 39 H C 2.193 177.314 175.328 -0.346 0.000 1.081 39 H CA 0.649 56.517 56.048 -0.300 0.000 1.345 39 H CB -0.167 29.460 29.762 -0.224 0.000 1.393 39 H HN 0.022 nan 8.280 nan 0.000 0.520 40 V N 1.193 120.884 119.914 -0.373 0.000 2.392 40 V HA -0.250 3.876 4.120 0.009 0.000 0.249 40 V C 2.563 178.532 176.094 -0.208 0.000 1.059 40 V CA 1.906 63.999 62.300 -0.344 0.000 1.051 40 V CB -0.386 31.153 31.823 -0.473 0.000 0.658 40 V HN 0.296 nan 8.190 nan 0.000 0.455 41 K N -0.134 120.135 120.400 -0.218 0.000 2.031 41 K HA -0.083 4.242 4.320 0.009 0.000 0.205 41 K C 2.153 178.650 176.600 -0.172 0.000 1.049 41 K CA 1.207 57.393 56.287 -0.168 0.000 0.939 41 K CB -0.170 32.229 32.500 -0.169 0.000 0.717 41 K HN 0.364 nan 8.250 nan 0.000 0.438 42 L N 0.555 121.628 121.223 -0.249 0.000 1.989 42 L HA -0.236 4.110 4.340 0.009 0.000 0.211 42 L C 2.380 179.122 176.870 -0.213 0.000 1.071 42 L CA 1.227 55.864 54.840 -0.339 0.000 0.749 42 L CB -0.625 41.050 42.059 -0.641 0.000 0.890 42 L HN 0.068 nan 8.230 nan 0.000 0.431 43 V N 0.334 120.170 119.914 -0.130 0.000 2.231 43 V HA -0.351 3.774 4.120 0.009 0.000 0.250 43 V C 2.299 178.435 176.094 0.070 0.000 1.058 43 V CA 2.247 64.557 62.300 0.016 0.000 1.022 43 V CB -0.786 31.058 31.823 0.034 0.000 0.640 43 V HN 0.514 nan 8.190 nan 0.000 0.445 44 N N -0.085 118.629 118.700 0.023 0.000 2.094 44 N HA -0.207 4.539 4.740 0.009 0.000 0.191 44 N C 1.861 177.407 175.510 0.060 0.000 1.023 44 N CA 1.728 54.806 53.050 0.047 0.000 0.857 44 N CB -0.355 38.134 38.487 0.003 0.000 1.013 44 N HN 0.622 nan 8.380 nan 0.000 0.426 45 E N 0.094 120.305 120.200 0.019 0.000 2.077 45 E HA -0.075 4.280 4.350 0.009 0.000 0.193 45 E C 1.923 178.592 176.600 0.114 0.000 0.989 45 E CA 0.706 57.123 56.400 0.030 0.000 0.800 45 E CB 0.115 29.791 29.700 -0.040 0.000 0.746 45 E HN 0.063 nan 8.360 nan 0.000 0.452 46 V N 0.725 120.727 119.914 0.146 0.000 2.453 46 V HA -0.206 3.919 4.120 0.009 0.000 0.247 46 V C 2.193 178.538 176.094 0.419 0.000 1.048 46 V CA 1.934 64.414 62.300 0.300 0.000 1.049 46 V CB -0.435 31.582 31.823 0.323 0.000 0.672 46 V HN 0.327 nan 8.190 nan 0.000 0.457 47 T N -0.727 114.044 114.554 0.361 0.000 2.821 47 T HA -0.170 4.185 4.350 0.009 0.000 0.267 47 T C 1.916 176.675 174.700 0.098 0.000 1.046 47 T CA 1.501 63.804 62.100 0.339 0.000 1.139 47 T CB -0.138 68.934 68.868 0.340 0.000 0.871 47 T HN 0.384 nan 8.240 nan 0.000 0.454 48 E N 0.726 120.990 120.200 0.106 0.000 2.077 48 E HA -0.069 4.286 4.350 0.009 0.000 0.193 48 E C 1.659 178.279 176.600 0.034 0.000 0.989 48 E CA 0.813 57.237 56.400 0.040 0.000 0.800 48 E CB -0.465 29.270 29.700 0.058 0.000 0.746 48 E HN 0.464 nan 8.360 nan 0.000 0.452 49 F N 0.838 120.775 119.950 -0.021 0.000 2.046 49 F HA -0.171 4.361 4.527 0.009 0.000 0.297 49 F C 2.095 177.841 175.800 -0.090 0.000 1.123 49 F CA 1.892 59.877 58.000 -0.024 0.000 1.199 49 F CB -1.066 37.956 39.000 0.036 0.000 0.972 49 F HN 0.066 nan 8.300 nan 0.000 0.474 50 A N 0.433 123.100 122.820 -0.254 0.000 1.915 50 A HA -0.324 4.001 4.320 0.009 0.000 0.220 50 A C 2.301 179.417 177.584 -0.779 0.000 1.198 50 A CA 2.482 54.183 52.037 -0.560 0.000 0.647 50 A CB -0.978 17.671 19.000 -0.585 0.000 0.825 50 A HN 0.546 nan 8.150 nan 0.000 0.456 51 K N -1.441 118.533 120.400 -0.710 0.000 2.097 51 K HA -0.091 4.235 4.320 0.009 0.000 0.206 51 K C 2.150 178.518 176.600 -0.387 0.000 1.049 51 K CA 1.574 57.501 56.287 -0.602 0.000 0.933 51 K CB -0.365 31.892 32.500 -0.405 0.000 0.717 51 K HN 0.506 nan 8.250 nan 0.000 0.442 52 T N 0.746 115.101 114.554 -0.331 0.000 2.684 52 T HA -0.182 4.174 4.350 0.009 0.000 0.267 52 T C 2.028 176.560 174.700 -0.280 0.000 1.036 52 T CA 1.332 63.286 62.100 -0.243 0.000 1.148 52 T CB -0.321 68.439 68.868 -0.179 0.000 0.863 52 T HN 0.333 nan 8.240 nan 0.000 0.436 53 c N 0.795 119.140 118.600 -0.424 0.000 2.435 53 c HA 0.039 4.615 4.570 0.009 0.000 0.279 53 c C 2.805 176.750 174.090 -0.240 0.000 1.321 53 c CA -0.080 56.041 56.329 -0.346 0.000 1.752 53 c CB -1.176 41.058 42.510 -0.459 0.000 1.959 53 c HN 0.349 nan 8.230 nan 0.000 0.500 54 V N 1.485 121.226 119.914 -0.288 0.000 2.343 54 V HA -0.213 3.913 4.120 0.009 0.000 0.247 54 V C 2.740 178.753 176.094 -0.135 0.000 1.051 54 V CA 2.238 64.419 62.300 -0.199 0.000 1.036 54 V CB -1.174 30.491 31.823 -0.264 0.000 0.654 54 V HN 0.593 nan 8.190 nan 0.000 0.451 55 A N -0.449 122.281 122.820 -0.150 0.000 1.877 55 A HA -0.156 4.169 4.320 0.009 0.000 0.216 55 A C 1.266 178.802 177.584 -0.080 0.000 1.186 55 A CA 1.953 53.929 52.037 -0.101 0.000 0.620 55 A CB -0.182 18.758 19.000 -0.101 0.000 0.822 55 A HN 0.589 nan 8.150 nan 0.000 0.443 56 D N -1.933 118.413 120.400 -0.091 0.000 2.375 56 D HA 0.324 4.969 4.640 0.009 0.000 0.241 56 D C 0.425 176.684 176.300 -0.068 0.000 1.361 56 D CA -0.375 53.587 54.000 -0.065 0.000 0.995 56 D CB 0.713 41.483 40.800 -0.050 0.000 1.312 56 D HN 0.299 nan 8.370 nan 0.000 0.576 57 E N 0.948 121.116 120.200 -0.053 0.000 2.187 57 E HA -0.171 4.185 4.350 0.009 0.000 0.199 57 E C 0.947 177.533 176.600 -0.022 0.000 1.004 57 E CA 1.180 57.557 56.400 -0.039 0.000 0.813 57 E CB 0.070 29.758 29.700 -0.020 0.000 0.736 57 E HN 0.273 nan 8.360 nan 0.000 0.468 58 S N 0.280 115.971 115.700 -0.016 0.000 2.593 58 S HA 0.230 4.705 4.470 0.009 0.000 0.217 58 S C 0.543 175.147 174.600 0.006 0.000 0.966 58 S CA -0.055 58.146 58.200 0.002 0.000 0.914 58 S CB 0.248 63.450 63.200 0.003 0.000 0.776 58 S HN 0.337 nan 8.310 nan 0.000 0.523 59 A N 1.757 124.570 122.820 -0.011 0.000 2.507 59 A HA 0.227 4.553 4.320 0.009 0.000 0.235 59 A C 0.489 178.102 177.584 0.049 0.000 1.070 59 A CA -0.229 51.809 52.037 0.003 0.000 0.768 59 A CB -0.010 18.970 19.000 -0.033 0.000 1.011 59 A HN 0.300 nan 8.150 nan 0.000 0.502 60 E N 1.144 121.387 120.200 0.073 0.000 2.604 60 E HA -0.070 4.285 4.350 0.009 0.000 0.267 60 E C 0.830 177.544 176.600 0.191 0.000 0.970 60 E CA 1.521 57.984 56.400 0.104 0.000 0.956 60 E CB -0.065 29.689 29.700 0.090 0.000 0.939 60 E HN 0.653 nan 8.360 nan 0.000 0.465 61 N N 1.469 120.270 118.700 0.168 0.000 2.895 61 N HA -0.301 4.444 4.740 0.009 0.000 0.237 61 N C 0.701 176.417 175.510 0.343 0.000 0.934 61 N CA 1.343 54.526 53.050 0.221 0.000 0.984 61 N CB -1.764 36.830 38.487 0.179 0.000 1.089 61 N HN 0.503 nan 8.380 nan 0.000 0.604 62 c N 1.529 120.289 118.600 0.266 0.000 2.449 62 c HA -0.055 4.520 4.570 0.009 0.000 0.283 62 c C 2.094 176.268 174.090 0.140 0.000 1.453 62 c CA 0.686 57.116 56.329 0.169 0.000 1.779 62 c CB -0.902 41.600 42.510 -0.014 0.000 1.779 62 c HN 0.526 nan 8.230 nan 0.000 0.546 63 D N 0.809 121.288 120.400 0.131 0.000 2.289 63 D HA -0.050 4.596 4.640 0.009 0.000 0.207 63 D C 0.507 176.877 176.300 0.116 0.000 0.966 63 D CA 0.408 54.470 54.000 0.104 0.000 0.868 63 D CB -0.124 40.725 40.800 0.081 0.000 0.943 63 D HN 0.462 nan 8.370 nan 0.000 0.514 64 K N 1.527 122.012 120.400 0.141 0.000 2.219 64 K HA 0.176 4.502 4.320 0.009 0.000 0.258 64 K C 0.762 177.452 176.600 0.151 0.000 1.008 64 K CA -0.278 56.089 56.287 0.133 0.000 0.928 64 K CB 0.933 33.507 32.500 0.124 0.000 0.983 64 K HN 0.088 nan 8.250 nan 0.000 0.484 65 S N 1.245 117.028 115.700 0.139 0.000 2.593 65 S HA 0.088 4.564 4.470 0.009 0.000 0.269 65 S C 1.411 176.108 174.600 0.161 0.000 1.334 65 S CA -0.660 57.631 58.200 0.152 0.000 1.015 65 S CB 0.435 63.733 63.200 0.163 0.000 0.912 65 S HN 0.564 nan 8.310 nan 0.000 0.541 66 L N 0.658 121.961 121.223 0.134 0.000 2.046 66 L HA -0.129 4.216 4.340 0.009 0.000 0.208 66 L C 2.578 179.474 176.870 0.043 0.000 1.077 66 L CA 1.740 56.624 54.840 0.075 0.000 0.747 66 L CB -0.931 41.113 42.059 -0.025 0.000 0.896 66 L HN 0.809 nan 8.230 nan 0.000 0.432 67 H N -0.722 118.395 119.070 0.079 0.000 2.319 67 H HA -0.152 4.409 4.556 0.009 0.000 0.299 67 H C 2.371 177.786 175.328 0.146 0.000 1.092 67 H CA 2.096 58.203 56.048 0.098 0.000 1.302 67 H CB -0.240 29.570 29.762 0.081 0.000 1.373 67 H HN 0.233 nan 8.280 nan 0.000 0.497 68 T N 0.533 115.231 114.554 0.240 0.000 2.777 68 T HA -0.102 4.253 4.350 0.009 0.000 0.266 68 T C 2.144 176.916 174.700 0.121 0.000 1.040 68 T CA 1.081 63.280 62.100 0.165 0.000 1.141 68 T CB -0.263 68.682 68.868 0.129 0.000 0.868 68 T HN 0.185 nan 8.240 nan 0.000 0.444 69 L N -0.292 121.005 121.223 0.123 0.000 2.093 69 L HA 0.015 4.360 4.340 0.009 0.000 0.208 69 L C 2.273 179.194 176.870 0.086 0.000 1.085 69 L CA 1.078 55.959 54.840 0.069 0.000 0.755 69 L CB -0.520 41.600 42.059 0.103 0.000 0.904 69 L HN 0.166 nan 8.230 nan 0.000 0.435 70 F N 0.928 120.850 119.950 -0.047 0.000 2.102 70 F HA -0.119 4.414 4.527 0.009 0.000 0.298 70 F C 2.248 177.949 175.800 -0.164 0.000 1.105 70 F CA 1.592 59.507 58.000 -0.141 0.000 1.239 70 F CB -0.676 38.160 39.000 -0.273 0.000 0.991 70 F HN -0.028 nan 8.300 nan 0.000 0.474 71 G N -0.555 108.211 108.800 -0.056 0.000 2.402 71 G HA2 -0.249 3.716 3.960 0.009 0.000 0.216 71 G HA3 -0.249 3.716 3.960 0.009 0.000 0.216 71 G C 1.285 176.132 174.900 -0.088 0.000 1.162 71 G CA 1.007 46.048 45.100 -0.098 0.000 0.777 71 G HN 0.315 nan 8.290 nan 0.000 0.539 72 D N 0.301 120.680 120.400 -0.034 0.000 2.123 72 D HA -0.069 4.577 4.640 0.009 0.000 0.196 72 D C 2.316 178.561 176.300 -0.091 0.000 0.992 72 D CA 1.044 55.020 54.000 -0.040 0.000 0.833 72 D CB -0.063 40.715 40.800 -0.037 0.000 0.954 72 D HN 0.225 nan 8.370 nan 0.000 0.455 73 K N 0.106 120.432 120.400 -0.125 0.000 2.103 73 K HA -0.006 4.319 4.320 0.009 0.000 0.204 73 K C 1.786 178.282 176.600 -0.174 0.000 1.052 73 K CA 0.383 56.592 56.287 -0.130 0.000 0.945 73 K CB -0.437 32.033 32.500 -0.050 0.000 0.722 73 K HN 0.020 nan 8.250 nan 0.000 0.443 74 L N 0.171 121.221 121.223 -0.288 0.000 2.093 74 L HA -0.109 4.237 4.340 0.009 0.000 0.208 74 L C 1.554 178.291 176.870 -0.222 0.000 1.085 74 L CA 1.470 56.083 54.840 -0.379 0.000 0.755 74 L CB -0.452 41.077 42.059 -0.883 0.000 0.904 74 L HN 0.235 nan 8.230 nan 0.000 0.435 75 c N -1.379 117.146 118.600 -0.126 0.000 2.576 75 c HA 0.029 4.604 4.570 0.009 0.000 0.267 75 c C 2.401 176.475 174.090 -0.028 0.000 1.364 75 c CA 0.763 57.086 56.329 -0.011 0.000 1.723 75 c CB -1.435 41.109 42.510 0.057 0.000 1.778 75 c HN 0.521 nan 8.230 nan 0.000 0.572 76 T N 0.465 114.978 114.554 -0.069 0.000 3.014 76 T HA -0.003 4.352 4.350 0.009 0.000 0.263 76 T C 0.880 175.542 174.700 -0.063 0.000 1.078 76 T CA 0.580 62.639 62.100 -0.068 0.000 1.135 76 T CB -0.013 68.798 68.868 -0.096 0.000 0.895 76 T HN 0.233 nan 8.240 nan 0.000 0.480 77 V N 2.831 122.704 119.914 -0.069 0.000 2.506 77 V HA 0.043 4.169 4.120 0.009 0.000 0.296 77 V C 1.627 177.715 176.094 -0.009 0.000 1.004 77 V CA 0.078 62.350 62.300 -0.046 0.000 1.150 77 V CB -0.100 31.713 31.823 -0.017 0.000 0.911 77 V HN 0.463 nan 8.190 nan 0.000 0.476 78 A N 4.691 127.498 122.820 -0.021 0.000 2.019 78 A HA -0.098 4.228 4.320 0.009 0.000 0.219 78 A C 1.975 179.559 177.584 -0.000 0.000 1.164 78 A CA 1.761 53.790 52.037 -0.013 0.000 0.644 78 A CB -0.375 18.610 19.000 -0.026 0.000 0.805 78 A HN 0.927 nan 8.150 nan 0.000 0.449 79 T N -2.825 111.732 114.554 0.005 0.000 3.206 79 T HA 0.272 4.628 4.350 0.009 0.000 0.253 79 T C 1.286 176.009 174.700 0.039 0.000 1.042 79 T CA 0.267 62.366 62.100 -0.001 0.000 0.931 79 T CB -0.110 68.738 68.868 -0.034 0.000 1.029 79 T HN 0.074 nan 8.240 nan 0.000 0.564 80 L N 2.605 123.893 121.223 0.108 0.000 1.951 80 L HA -0.130 4.215 4.340 0.009 0.000 0.222 80 L C 2.788 179.777 176.870 0.199 0.000 1.078 80 L CA 2.265 57.249 54.840 0.240 0.000 0.778 80 L CB -0.636 41.522 42.059 0.165 0.000 0.893 80 L HN 0.380 nan 8.230 nan 0.000 0.436 81 R N -0.703 119.858 120.500 0.102 0.000 2.096 81 R HA -0.159 4.186 4.340 0.009 0.000 0.235 81 R C 2.055 178.366 176.300 0.017 0.000 1.127 81 R CA 1.854 57.991 56.100 0.061 0.000 0.968 81 R CB -0.470 29.850 30.300 0.033 0.000 0.861 81 R HN 0.535 nan 8.270 nan 0.000 0.440 82 E N 0.045 120.239 120.200 -0.009 0.000 2.152 82 E HA -0.085 4.271 4.350 0.009 0.000 0.192 82 E C 1.833 178.375 176.600 -0.097 0.000 0.983 82 E CA 1.614 57.988 56.400 -0.044 0.000 0.818 82 E CB -0.765 28.908 29.700 -0.044 0.000 0.758 82 E HN 0.610 nan 8.360 nan 0.000 0.467 83 T N -0.912 113.536 114.554 -0.176 0.000 2.983 83 T HA 0.104 4.460 4.350 0.009 0.000 0.250 83 T C 1.542 175.957 174.700 -0.475 0.000 1.037 83 T CA 1.046 62.907 62.100 -0.398 0.000 1.142 83 T CB -0.191 68.263 68.868 -0.690 0.000 0.876 83 T HN 0.559 nan 8.240 nan 0.000 0.455 84 Y N 0.870 121.187 120.300 0.029 0.000 2.509 84 Y HA 0.401 4.956 4.550 0.009 0.000 0.270 84 Y C 2.095 178.004 175.900 0.015 0.000 1.103 84 Y CA -0.167 57.958 58.100 0.040 0.000 1.278 84 Y CB -0.433 38.071 38.460 0.073 0.000 1.087 84 Y HN 0.355 nan 8.280 nan 0.000 0.542 85 G N 1.127 109.986 108.800 0.099 0.000 2.846 85 G HA2 -0.535 3.430 3.960 0.009 0.000 0.317 85 G HA3 -0.535 3.430 3.960 0.009 0.000 0.317 85 G C 1.317 176.225 174.900 0.012 0.000 1.210 85 G CA 0.868 45.992 45.100 0.040 0.000 0.972 85 G HN 0.393 nan 8.290 nan 0.000 0.567 86 E N 0.342 120.519 120.200 -0.038 0.000 2.160 86 E HA -0.091 4.264 4.350 0.009 0.000 0.195 86 E C 2.556 178.993 176.600 -0.273 0.000 0.991 86 E CA 1.725 58.034 56.400 -0.151 0.000 0.810 86 E CB -0.214 29.374 29.700 -0.186 0.000 0.742 86 E HN 0.583 nan 8.360 nan 0.000 0.466 87 M N 0.015 119.507 119.600 -0.179 0.000 2.279 87 M HA -0.143 4.342 4.480 0.009 0.000 0.264 87 M C 2.106 178.430 176.300 0.039 0.000 1.062 87 M CA 1.531 56.780 55.300 -0.086 0.000 1.099 87 M CB -0.066 32.631 32.600 0.161 0.000 1.394 87 M HN 0.261 nan 8.290 nan 0.000 0.426 88 A N 0.312 123.170 122.820 0.063 0.000 1.972 88 A HA -0.187 4.138 4.320 0.009 0.000 0.219 88 A C 1.545 179.137 177.584 0.014 0.000 1.169 88 A CA 1.878 53.964 52.037 0.080 0.000 0.635 88 A CB -0.783 18.262 19.000 0.074 0.000 0.810 88 A HN 0.555 nan 8.150 nan 0.000 0.446 89 D N -0.399 119.974 120.400 -0.045 0.000 2.265 89 D HA -0.124 4.522 4.640 0.009 0.000 0.208 89 D C 1.827 178.077 176.300 -0.084 0.000 0.977 89 D CA 1.062 55.028 54.000 -0.058 0.000 0.871 89 D CB -0.506 40.251 40.800 -0.072 0.000 0.925 89 D HN 0.480 nan 8.370 nan 0.000 0.485 90 c N 0.363 118.876 118.600 -0.145 0.000 2.425 90 c HA -0.154 4.421 4.570 0.009 0.000 0.277 90 c C 2.902 176.862 174.090 -0.217 0.000 1.280 90 c CA 0.130 56.281 56.329 -0.298 0.000 1.744 90 c CB -1.016 41.036 42.510 -0.764 0.000 1.989 90 c HN 0.458 nan 8.230 nan 0.000 0.491 91 c N 1.090 119.654 118.600 -0.060 0.000 2.409 91 c HA -0.041 4.535 4.570 0.009 0.000 0.288 91 c C 2.733 176.827 174.090 0.007 0.000 1.395 91 c CA 1.070 57.423 56.329 0.040 0.000 1.792 91 c CB -1.794 40.771 42.510 0.092 0.000 1.847 91 c HN 0.722 nan 8.230 nan 0.000 0.534 92 A N -0.248 122.560 122.820 -0.021 0.000 2.251 92 A HA 0.092 4.418 4.320 0.009 0.000 0.209 92 A C 0.955 178.527 177.584 -0.020 0.000 1.187 92 A CA 0.481 52.509 52.037 -0.014 0.000 0.823 92 A CB -0.053 18.938 19.000 -0.016 0.000 0.846 92 A HN 0.680 nan 8.150 nan 0.000 0.486 93 K N -0.352 120.026 120.400 -0.037 0.000 2.267 93 K HA 0.504 4.829 4.320 0.009 0.000 0.236 93 K C -0.446 176.146 176.600 -0.014 0.000 1.030 93 K CA -0.686 55.581 56.287 -0.034 0.000 0.930 93 K CB 0.679 33.142 32.500 -0.061 0.000 1.182 93 K HN 0.167 nan 8.250 nan 0.000 0.474 94 Q N 1.032 120.827 119.800 -0.007 0.000 2.348 94 Q HA 0.183 4.528 4.340 0.009 0.000 0.271 94 Q C -0.691 175.317 176.000 0.014 0.000 1.067 94 Q CA -0.798 55.012 55.803 0.011 0.000 0.839 94 Q CB 1.953 30.698 28.738 0.011 0.000 1.354 94 Q HN 0.425 nan 8.270 nan 0.000 0.447 95 E N 1.683 121.903 120.200 0.033 0.000 2.392 95 E HA 0.042 4.397 4.350 0.009 0.000 0.264 95 E C -1.625 174.980 176.600 0.008 0.000 1.024 95 E CA -1.222 55.197 56.400 0.033 0.000 0.903 95 E CB 0.304 30.037 29.700 0.056 0.000 0.963 95 E HN 0.373 nan 8.360 nan 0.000 0.432 96 P HA 0.008 nan 4.420 nan 0.000 0.236 96 P C 0.672 177.971 177.300 -0.002 0.000 1.177 96 P CA 0.543 63.630 63.100 -0.021 0.000 0.773 96 P CB 0.398 32.073 31.700 -0.042 0.000 0.878 97 E N 0.287 120.483 120.200 -0.007 0.000 2.058 97 E HA -0.236 4.119 4.350 0.009 0.000 0.194 97 E C 2.168 178.740 176.600 -0.045 0.000 0.997 97 E CA 0.984 57.373 56.400 -0.018 0.000 0.801 97 E CB -0.306 29.381 29.700 -0.022 0.000 0.746 97 E HN 0.188 nan 8.360 nan 0.000 0.450 98 R N 1.063 121.535 120.500 -0.047 0.000 2.094 98 R HA -0.237 4.109 4.340 0.009 0.000 0.239 98 R C 2.206 178.435 176.300 -0.119 0.000 1.137 98 R CA 2.084 58.104 56.100 -0.134 0.000 0.943 98 R CB -0.252 30.041 30.300 -0.012 0.000 0.850 98 R HN 0.068 nan 8.270 nan 0.000 0.433 99 N N 0.206 118.984 118.700 0.130 0.000 2.069 99 N HA -0.226 4.519 4.740 0.009 0.000 0.191 99 N C 1.657 177.286 175.510 0.199 0.000 1.031 99 N CA 1.823 55.056 53.050 0.305 0.000 0.852 99 N CB -0.194 38.447 38.487 0.256 0.000 1.018 99 N HN 0.215 nan 8.380 nan 0.000 0.423 100 E N -0.082 120.169 120.200 0.084 0.000 2.160 100 E HA -0.149 4.206 4.350 0.009 0.000 0.195 100 E C 2.019 178.625 176.600 0.010 0.000 0.991 100 E CA 0.821 57.257 56.400 0.061 0.000 0.810 100 E CB -0.892 28.833 29.700 0.042 0.000 0.742 100 E HN 0.508 nan 8.360 nan 0.000 0.466 101 c N -0.610 117.951 118.600 -0.064 0.000 2.457 101 c HA -0.030 4.546 4.570 0.009 0.000 0.278 101 c C 2.306 176.364 174.090 -0.053 0.000 1.309 101 c CA 0.364 56.624 56.329 -0.114 0.000 1.735 101 c CB -1.486 40.903 42.510 -0.202 0.000 1.992 101 c HN 0.427 nan 8.230 nan 0.000 0.493 102 F N 1.196 121.243 119.950 0.162 0.000 2.186 102 F HA 0.022 4.554 4.527 0.009 0.000 0.299 102 F C 2.174 178.133 175.800 0.265 0.000 1.090 102 F CA 1.287 59.430 58.000 0.239 0.000 1.307 102 F CB -0.854 38.260 39.000 0.190 0.000 1.019 102 F HN 0.172 nan 8.300 nan 0.000 0.489 103 L N -0.443 120.974 121.223 0.323 0.000 1.994 103 L HA -0.269 4.076 4.340 0.009 0.000 0.208 103 L C 2.494 179.354 176.870 -0.016 0.000 1.071 103 L CA 1.481 56.395 54.840 0.125 0.000 0.745 103 L CB -0.909 41.126 42.059 -0.040 0.000 0.892 103 L HN 0.178 nan 8.230 nan 0.000 0.431 104 Q N -0.618 119.109 119.800 -0.122 0.000 2.112 104 Q HA -0.211 4.135 4.340 0.009 0.000 0.206 104 Q C 1.123 176.942 176.000 -0.301 0.000 0.987 104 Q CA 1.290 56.927 55.803 -0.276 0.000 0.858 104 Q CB -0.305 28.151 28.738 -0.469 0.000 0.905 104 Q HN 0.615 nan 8.270 nan 0.000 0.420 105 H N 0.361 119.486 119.070 0.091 0.000 2.660 105 H HA 0.234 4.796 4.556 0.009 0.000 0.310 105 H C -0.244 175.149 175.328 0.109 0.000 1.080 105 H CA 0.220 56.329 56.048 0.103 0.000 1.145 105 H CB -0.155 29.682 29.762 0.125 0.000 1.432 105 H HN 0.089 nan 8.280 nan 0.000 0.542 106 K N 1.955 122.416 120.400 0.101 0.000 2.334 106 K HA 0.083 4.409 4.320 0.009 0.000 0.265 106 K C -0.962 175.640 176.600 0.004 0.000 1.039 106 K CA -0.706 55.596 56.287 0.025 0.000 0.920 106 K CB 0.728 33.156 32.500 -0.121 0.000 1.160 106 K HN -0.007 nan 8.250 nan 0.000 0.451 107 D N 3.630 124.050 120.400 0.033 0.000 2.382 107 D HA 0.026 4.671 4.640 0.009 0.000 0.259 107 D C 1.184 177.472 176.300 -0.020 0.000 1.224 107 D CA 0.723 54.734 54.000 0.019 0.000 0.894 107 D CB 1.125 41.951 40.800 0.042 0.000 1.127 107 D HN 0.670 nan 8.370 nan 0.000 0.487 108 D N 2.878 123.261 120.400 -0.028 0.000 2.218 108 D HA -0.090 4.555 4.640 0.009 0.000 0.204 108 D C 0.858 177.123 176.300 -0.060 0.000 0.976 108 D CA 1.349 55.324 54.000 -0.042 0.000 0.853 108 D CB -0.617 40.166 40.800 -0.030 0.000 0.939 108 D HN 0.614 nan 8.370 nan 0.000 0.481 109 N N 0.810 119.479 118.700 -0.050 0.000 2.675 109 N HA 0.515 5.260 4.740 0.009 0.000 0.254 109 N C -2.909 172.572 175.510 -0.049 0.000 1.224 109 N CA -0.856 52.153 53.050 -0.069 0.000 0.777 109 N CB 1.432 39.885 38.487 -0.057 0.000 1.256 109 N HN 0.271 nan 8.380 nan 0.000 0.531 110 P HA 0.305 nan 4.420 nan 0.000 0.277 110 P C -0.923 176.357 177.300 -0.033 0.000 1.271 110 P CA -0.276 62.809 63.100 -0.024 0.000 0.795 110 P CB 1.030 32.722 31.700 -0.012 0.000 1.101 111 N N 0.102 118.791 118.700 -0.017 0.000 2.589 111 N HA 0.401 5.147 4.740 0.009 0.000 0.232 111 N C -0.717 174.781 175.510 -0.021 0.000 1.015 111 N CA -0.197 52.841 53.050 -0.021 0.000 0.931 111 N CB -0.048 38.432 38.487 -0.012 0.000 1.150 111 N HN 0.271 nan 8.380 nan 0.000 0.512 112 L N 1.858 123.061 121.223 -0.034 0.000 2.354 112 L HA 0.659 5.004 4.340 0.009 0.000 0.264 112 L C -1.986 174.864 176.870 -0.033 0.000 1.008 112 L CA -2.011 52.809 54.840 -0.033 0.000 0.819 112 L CB 1.454 43.482 42.059 -0.052 0.000 1.339 112 L HN 0.260 nan 8.230 nan 0.000 0.420 113 P HA 0.155 nan 4.420 nan 0.000 0.269 113 P C -1.102 176.185 177.300 -0.022 0.000 1.209 113 P CA -0.552 62.537 63.100 -0.019 0.000 0.776 113 P CB 0.340 32.032 31.700 -0.012 0.000 0.876 114 R N 1.616 122.106 120.500 -0.016 0.000 2.623 114 R HA 0.195 4.541 4.340 0.009 0.000 0.271 114 R C -0.450 175.847 176.300 -0.004 0.000 1.043 114 R CA -0.591 55.502 56.100 -0.012 0.000 1.083 114 R CB -0.192 30.105 30.300 -0.005 0.000 0.974 114 R HN 0.227 nan 8.270 nan 0.000 0.436 115 L N 4.525 125.748 121.223 -0.000 0.000 2.385 115 L HA 0.111 4.457 4.340 0.009 0.000 0.281 115 L C -0.266 176.623 176.870 0.033 0.000 1.106 115 L CA -0.113 54.739 54.840 0.019 0.000 0.856 115 L CB 1.161 43.236 42.059 0.026 0.000 1.186 115 L HN 0.631 nan 8.230 nan 0.000 0.453 116 V N 3.253 123.192 119.914 0.043 0.000 2.686 116 V HA 0.508 4.633 4.120 0.009 0.000 0.295 116 V C 0.359 176.490 176.094 0.062 0.000 1.057 116 V CA -0.942 61.385 62.300 0.044 0.000 1.012 116 V CB 1.148 32.994 31.823 0.039 0.000 1.006 116 V HN 0.814 nan 8.190 nan 0.000 0.477 117 R N 5.242 125.770 120.500 0.047 0.000 2.216 117 R HA 0.434 4.780 4.340 0.009 0.000 0.332 117 R C -1.994 174.346 176.300 0.068 0.000 1.056 117 R CA -1.327 54.801 56.100 0.048 0.000 0.901 117 R CB 0.800 31.122 30.300 0.036 0.000 1.039 117 R HN 0.851 nan 8.270 nan 0.000 0.456 118 P HA 0.100 nan 4.420 nan 0.000 0.293 118 P C -0.861 176.495 177.300 0.093 0.000 1.298 118 P CA -0.387 62.773 63.100 0.099 0.000 0.757 118 P CB 0.532 32.313 31.700 0.135 0.000 1.262 119 E N -0.391 119.861 120.200 0.086 0.000 2.373 119 E HA 0.044 4.399 4.350 0.009 0.000 0.267 119 E C 1.523 178.178 176.600 0.092 0.000 1.032 119 E CA -0.272 56.173 56.400 0.075 0.000 0.889 119 E CB 0.736 30.472 29.700 0.059 0.000 0.984 119 E HN 0.069 nan 8.360 nan 0.000 0.425 120 V N 3.012 122.977 119.914 0.085 0.000 2.317 120 V HA -0.323 3.802 4.120 0.009 0.000 0.251 120 V C 1.390 177.539 176.094 0.091 0.000 1.065 120 V CA 2.261 64.620 62.300 0.099 0.000 1.049 120 V CB -0.416 31.447 31.823 0.067 0.000 0.651 120 V HN 0.567 nan 8.190 nan 0.000 0.450 121 D N -0.426 120.013 120.400 0.064 0.000 2.117 121 D HA -0.107 4.538 4.640 0.009 0.000 0.198 121 D C 2.091 178.420 176.300 0.049 0.000 0.982 121 D CA 1.112 55.141 54.000 0.048 0.000 0.828 121 D CB -0.235 40.585 40.800 0.033 0.000 0.967 121 D HN 0.288 nan 8.370 nan 0.000 0.464 122 V N 0.447 120.398 119.914 0.062 0.000 2.295 122 V HA -0.252 3.873 4.120 0.009 0.000 0.246 122 V C 2.346 178.487 176.094 0.079 0.000 1.049 122 V CA 1.385 63.727 62.300 0.070 0.000 1.024 122 V CB -0.401 31.473 31.823 0.084 0.000 0.648 122 V HN 0.246 nan 8.190 nan 0.000 0.447 123 M N -0.974 118.688 119.600 0.102 0.000 2.067 123 M HA -0.210 4.275 4.480 0.009 0.000 0.260 123 M C 2.463 178.667 176.300 -0.160 0.000 1.069 123 M CA 1.999 57.338 55.300 0.064 0.000 1.117 123 M CB -0.727 31.990 32.600 0.196 0.000 1.334 123 M HN 0.397 nan 8.290 nan 0.000 0.407 124 c N 0.224 118.825 118.600 0.002 0.000 2.413 124 c HA -0.151 4.424 4.570 0.009 0.000 0.277 124 c C 2.875 176.987 174.090 0.037 0.000 1.265 124 c CA 1.487 57.848 56.329 0.052 0.000 1.752 124 c CB -1.118 41.461 42.510 0.114 0.000 1.998 124 c HN 0.587 nan 8.230 nan 0.000 0.489 125 T N 0.740 115.298 114.554 0.006 0.000 2.777 125 T HA -0.061 4.294 4.350 0.009 0.000 0.266 125 T C 2.115 176.815 174.700 -0.001 0.000 1.040 125 T CA 1.463 63.570 62.100 0.011 0.000 1.141 125 T CB -0.353 68.518 68.868 0.005 0.000 0.868 125 T HN 0.638 nan 8.240 nan 0.000 0.444 126 A N 1.285 124.067 122.820 -0.064 0.000 1.902 126 A HA -0.032 4.293 4.320 0.009 0.000 0.217 126 A C 1.992 179.424 177.584 -0.253 0.000 1.181 126 A CA 1.305 53.299 52.037 -0.073 0.000 0.623 126 A CB -0.988 18.049 19.000 0.062 0.000 0.818 126 A HN 0.443 nan 8.150 nan 0.000 0.443 127 F N 0.460 119.920 119.950 -0.816 0.000 2.069 127 F HA -0.227 4.305 4.527 0.009 0.000 0.298 127 F C 2.157 177.789 175.800 -0.279 0.000 1.113 127 F CA 2.283 59.788 58.000 -0.826 0.000 1.214 127 F CB -1.000 37.483 39.000 -0.862 0.000 0.978 127 F HN 0.521 nan 8.300 nan 0.000 0.474 128 H N -0.202 118.689 119.070 -0.299 0.000 2.251 128 H HA -0.173 4.388 4.556 0.009 0.000 0.294 128 H C 1.991 177.181 175.328 -0.229 0.000 1.078 128 H CA 2.602 58.484 56.048 -0.276 0.000 1.246 128 H CB -0.701 28.994 29.762 -0.112 0.000 1.358 128 H HN 0.276 nan 8.280 nan 0.000 0.488 129 D N -0.118 120.266 120.400 -0.027 0.000 2.137 129 D HA -0.162 4.484 4.640 0.009 0.000 0.193 129 D C 0.531 176.763 176.300 -0.112 0.000 0.993 129 D CA 1.564 55.541 54.000 -0.038 0.000 0.846 129 D CB -0.204 40.620 40.800 0.040 0.000 0.990 129 D HN 0.255 nan 8.370 nan 0.000 0.448 130 N N 0.288 118.949 118.700 -0.064 0.000 2.706 130 N HA 0.014 4.759 4.740 0.009 0.000 0.240 130 N C 0.165 175.667 175.510 -0.014 0.000 1.039 130 N CA -0.010 53.020 53.050 -0.033 0.000 0.888 130 N CB 0.962 39.471 38.487 0.036 0.000 1.128 130 N HN 0.143 nan 8.380 nan 0.000 0.512 131 E N 1.921 122.044 120.200 -0.130 0.000 2.077 131 E HA -0.237 4.118 4.350 0.009 0.000 0.193 131 E C 1.084 177.765 176.600 0.134 0.000 0.989 131 E CA 1.271 57.604 56.400 -0.113 0.000 0.800 131 E CB 0.265 29.766 29.700 -0.332 0.000 0.746 131 E HN 0.719 nan 8.360 nan 0.000 0.452 132 E N -0.192 120.065 120.200 0.095 0.000 2.028 132 E HA -0.187 4.168 4.350 0.009 0.000 0.191 132 E C 2.144 178.853 176.600 0.182 0.000 0.988 132 E CA 2.177 58.662 56.400 0.142 0.000 0.799 132 E CB -0.232 29.530 29.700 0.104 0.000 0.755 132 E HN 0.369 nan 8.360 nan 0.000 0.447 133 T N -1.078 113.580 114.554 0.172 0.000 2.788 133 T HA -0.223 4.133 4.350 0.009 0.000 0.268 133 T C 1.786 176.543 174.700 0.095 0.000 1.044 133 T CA 1.239 63.449 62.100 0.183 0.000 1.139 133 T CB -0.713 68.259 68.868 0.173 0.000 0.867 133 T HN 0.320 nan 8.240 nan 0.000 0.454 134 F N 1.993 121.962 119.950 0.031 0.000 2.095 134 F HA 0.056 4.588 4.527 0.009 0.000 0.298 134 F C 1.988 177.847 175.800 0.099 0.000 1.104 134 F CA 1.270 59.297 58.000 0.045 0.000 1.232 134 F CB -0.403 38.649 39.000 0.087 0.000 0.987 134 F HN 0.116 nan 8.300 nan 0.000 0.475 135 L N -0.101 121.219 121.223 0.162 0.000 2.072 135 L HA -0.160 4.186 4.340 0.009 0.000 0.205 135 L C 2.473 179.366 176.870 0.037 0.000 1.079 135 L CA 0.948 55.838 54.840 0.083 0.000 0.752 135 L CB -0.663 41.544 42.059 0.247 0.000 0.906 135 L HN -0.027 nan 8.230 nan 0.000 0.436 136 K N 0.462 120.921 120.400 0.098 0.000 2.148 136 K HA -0.169 4.157 4.320 0.009 0.000 0.204 136 K C 1.955 178.584 176.600 0.049 0.000 1.050 136 K CA 1.099 57.491 56.287 0.176 0.000 0.942 136 K CB -0.235 32.470 32.500 0.342 0.000 0.724 136 K HN 0.218 nan 8.250 nan 0.000 0.446 137 K N -0.310 119.849 120.400 -0.402 0.000 2.148 137 K HA -0.108 4.217 4.320 0.009 0.000 0.204 137 K C 1.741 178.030 176.600 -0.519 0.000 1.050 137 K CA 1.041 56.712 56.287 -1.027 0.000 0.942 137 K CB -0.054 31.685 32.500 -1.268 0.000 0.724 137 K HN -0.008 nan 8.250 nan 0.000 0.446 138 Y N 0.154 120.237 120.300 -0.361 0.000 2.337 138 Y HA -0.096 4.459 4.550 0.009 0.000 0.293 138 Y C 1.823 177.604 175.900 -0.198 0.000 1.123 138 Y CA 0.486 58.393 58.100 -0.321 0.000 1.201 138 Y CB -0.060 38.114 38.460 -0.477 0.000 1.011 138 Y HN 0.061 nan 8.280 nan 0.000 0.545 139 L N -0.649 120.591 121.223 0.028 0.000 2.046 139 L HA -0.252 4.094 4.340 0.009 0.000 0.208 139 L C 2.268 179.176 176.870 0.064 0.000 1.077 139 L CA 1.832 56.702 54.840 0.049 0.000 0.747 139 L CB -1.325 40.794 42.059 0.101 0.000 0.896 139 L HN 0.377 nan 8.230 nan 0.000 0.432 140 Y N 0.493 120.784 120.300 -0.014 0.000 2.114 140 Y HA -0.227 4.329 4.550 0.009 0.000 0.284 140 Y C 2.359 178.234 175.900 -0.041 0.000 1.143 140 Y CA 2.085 60.188 58.100 0.004 0.000 1.135 140 Y CB -0.320 38.227 38.460 0.144 0.000 0.980 140 Y HN 0.272 nan 8.280 nan 0.000 0.499 141 E N 0.350 120.333 120.200 -0.362 0.000 2.118 141 E HA -0.182 4.173 4.350 0.009 0.000 0.195 141 E C 2.242 178.697 176.600 -0.241 0.000 0.992 141 E CA 1.431 57.583 56.400 -0.413 0.000 0.804 141 E CB -0.245 29.308 29.700 -0.244 0.000 0.741 141 E HN 0.528 nan 8.360 nan 0.000 0.458 142 I N 0.798 121.285 120.570 -0.139 0.000 2.333 142 I HA -0.107 4.068 4.170 0.009 0.000 0.246 142 I C 2.433 178.525 176.117 -0.042 0.000 1.106 142 I CA 0.815 62.066 61.300 -0.082 0.000 1.411 142 I CB -1.559 36.353 38.000 -0.147 0.000 1.082 142 I HN -0.073 nan 8.210 nan 0.000 0.420 143 A N 2.257 125.030 122.820 -0.078 0.000 1.877 143 A HA -0.219 4.107 4.320 0.009 0.000 0.216 143 A C 2.413 179.960 177.584 -0.062 0.000 1.186 143 A CA 1.874 53.889 52.037 -0.037 0.000 0.620 143 A CB -0.706 18.286 19.000 -0.014 0.000 0.822 143 A HN 0.530 nan 8.150 nan 0.000 0.443 144 R N -0.663 119.736 120.500 -0.168 0.000 2.193 144 R HA -0.040 4.306 4.340 0.009 0.000 0.229 144 R C 1.834 178.053 176.300 -0.135 0.000 1.110 144 R CA 1.437 57.443 56.100 -0.156 0.000 0.988 144 R CB -0.341 29.796 30.300 -0.271 0.000 0.871 144 R HN 0.459 nan 8.270 nan 0.000 0.458 145 R N -0.198 120.212 120.500 -0.150 0.000 2.210 145 R HA 0.059 4.404 4.340 0.009 0.000 0.203 145 R C 0.021 176.057 176.300 -0.440 0.000 1.010 145 R CA 0.663 56.617 56.100 -0.244 0.000 1.008 145 R CB 0.214 30.381 30.300 -0.222 0.000 0.923 145 R HN 0.383 nan 8.270 nan 0.000 0.469 146 H N 0.118 119.136 119.070 -0.088 0.000 2.386 146 H HA 0.152 4.713 4.556 0.009 0.000 0.232 146 H C -1.839 173.494 175.328 0.009 0.000 1.416 146 H CA -1.774 54.252 56.048 -0.037 0.000 1.285 146 H CB 0.936 30.647 29.762 -0.085 0.000 1.625 146 H HN 0.012 nan 8.280 nan 0.000 0.521 147 P HA -0.234 nan 4.420 nan 0.000 0.224 147 P C 0.969 178.260 177.300 -0.014 0.000 1.142 147 P CA 1.613 64.693 63.100 -0.033 0.000 0.778 147 P CB 0.063 31.707 31.700 -0.094 0.000 0.764 148 Y N -2.143 118.199 120.300 0.069 0.000 2.444 148 Y HA 0.338 4.894 4.550 0.009 0.000 0.249 148 Y C 0.949 176.942 175.900 0.154 0.000 1.134 148 Y CA -1.054 57.089 58.100 0.071 0.000 1.261 148 Y CB -0.868 37.624 38.460 0.053 0.000 1.143 148 Y HN -0.200 nan 8.280 nan 0.000 0.523 149 F N 1.802 121.795 119.950 0.072 0.000 2.571 149 F HA 0.334 4.866 4.527 0.009 0.000 0.384 149 F C 0.421 176.292 175.800 0.119 0.000 1.058 149 F CA -1.141 56.918 58.000 0.098 0.000 1.200 149 F CB -0.122 38.920 39.000 0.069 0.000 1.077 149 F HN 0.362 nan 8.300 nan 0.000 0.558 150 Y N 6.632 126.794 120.300 -0.229 0.000 2.815 150 Y HA 0.105 4.661 4.550 0.009 0.000 0.346 150 Y C 1.120 177.030 175.900 0.017 0.000 1.267 150 Y CA -0.092 57.934 58.100 -0.123 0.000 1.604 150 Y CB 0.214 38.559 38.460 -0.192 0.000 1.218 150 Y HN 0.772 nan 8.280 nan 0.000 0.527 151 A N 7.583 130.226 122.820 -0.296 0.000 1.884 151 A HA -0.217 4.108 4.320 0.009 0.000 0.219 151 A C -0.250 177.198 177.584 -0.227 0.000 1.197 151 A CA 2.056 53.972 52.037 -0.201 0.000 0.637 151 A CB -1.861 17.007 19.000 -0.220 0.000 0.827 151 A HN 0.717 nan 8.150 nan 0.000 0.450 152 P HA -0.173 nan 4.420 nan 0.000 0.217 152 P C 1.457 178.740 177.300 -0.028 0.000 1.148 152 P CA 1.457 64.401 63.100 -0.261 0.000 0.828 152 P CB -0.038 31.458 31.700 -0.340 0.000 0.783 153 E N -0.878 119.349 120.200 0.044 0.000 2.152 153 E HA -0.142 4.213 4.350 0.009 0.000 0.192 153 E C 1.760 178.683 176.600 0.538 0.000 0.983 153 E CA 0.742 57.279 56.400 0.229 0.000 0.818 153 E CB -0.431 29.393 29.700 0.207 0.000 0.758 153 E HN 0.119 nan 8.360 nan 0.000 0.467 154 L N 0.834 122.377 121.223 0.533 0.000 2.156 154 L HA -0.112 4.233 4.340 0.009 0.000 0.208 154 L C 2.194 179.273 176.870 0.349 0.000 1.095 154 L CA 0.865 56.027 54.840 0.537 0.000 0.770 154 L CB -0.337 41.944 42.059 0.370 0.000 0.914 154 L HN 0.136 nan 8.230 nan 0.000 0.439 155 L N -1.292 120.067 121.223 0.227 0.000 2.056 155 L HA -0.155 4.190 4.340 0.009 0.000 0.207 155 L C 2.315 179.283 176.870 0.163 0.000 1.078 155 L CA 1.735 56.668 54.840 0.155 0.000 0.749 155 L CB -1.036 41.072 42.059 0.082 0.000 0.901 155 L HN 0.357 nan 8.230 nan 0.000 0.433 156 F N -0.608 119.333 119.950 -0.015 0.000 2.154 156 F HA -0.303 4.229 4.527 0.009 0.000 0.301 156 F C 1.959 177.682 175.800 -0.127 0.000 1.087 156 F CA 1.708 59.613 58.000 -0.158 0.000 1.274 156 F CB -0.445 38.292 39.000 -0.437 0.000 1.009 156 F HN 0.108 nan 8.300 nan 0.000 0.485 157 F N 0.454 120.472 119.950 0.114 0.000 2.186 157 F HA -0.029 4.503 4.527 0.009 0.000 0.299 157 F C 2.590 178.458 175.800 0.114 0.000 1.090 157 F CA 1.207 59.246 58.000 0.065 0.000 1.307 157 F CB -1.290 37.841 39.000 0.218 0.000 1.019 157 F HN 0.068 nan 8.300 nan 0.000 0.489 158 A N 0.091 123.098 122.820 0.312 0.000 1.940 158 A HA -0.227 4.098 4.320 0.009 0.000 0.219 158 A C 2.214 179.913 177.584 0.192 0.000 1.176 158 A CA 1.765 53.961 52.037 0.265 0.000 0.631 158 A CB -0.598 18.506 19.000 0.174 0.000 0.814 158 A HN 0.354 nan 8.150 nan 0.000 0.446 159 K N -0.734 119.693 120.400 0.045 0.000 2.148 159 K HA -0.069 4.257 4.320 0.009 0.000 0.204 159 K C 2.125 178.679 176.600 -0.077 0.000 1.050 159 K CA 1.191 57.469 56.287 -0.015 0.000 0.942 159 K CB -0.134 32.315 32.500 -0.085 0.000 0.724 159 K HN 0.409 nan 8.250 nan 0.000 0.446 160 R N -0.483 119.898 120.500 -0.198 0.000 2.148 160 R HA -0.067 4.278 4.340 0.009 0.000 0.223 160 R C 1.779 177.968 176.300 -0.185 0.000 1.088 160 R CA 0.981 56.926 56.100 -0.258 0.000 0.985 160 R CB -0.113 29.942 30.300 -0.408 0.000 0.880 160 R HN 0.199 nan 8.270 nan 0.000 0.451 161 Y N 1.019 121.312 120.300 -0.013 0.000 2.206 161 Y HA -0.129 4.426 4.550 0.009 0.000 0.292 161 Y C 2.438 178.412 175.900 0.123 0.000 1.123 161 Y CA 1.288 59.415 58.100 0.044 0.000 1.142 161 Y CB -0.095 38.441 38.460 0.128 0.000 1.006 161 Y HN -0.105 nan 8.280 nan 0.000 0.518 162 K N 0.236 120.821 120.400 0.308 0.000 2.032 162 K HA -0.221 4.104 4.320 0.009 0.000 0.209 162 K C 2.250 178.949 176.600 0.166 0.000 1.048 162 K CA 1.408 57.865 56.287 0.284 0.000 0.927 162 K CB -0.364 32.293 32.500 0.262 0.000 0.712 162 K HN 0.245 nan 8.250 nan 0.000 0.441 163 A N 0.874 123.738 122.820 0.072 0.000 1.940 163 A HA -0.159 4.167 4.320 0.009 0.000 0.219 163 A C 2.314 179.869 177.584 -0.048 0.000 1.176 163 A CA 2.079 54.123 52.037 0.012 0.000 0.631 163 A CB -0.857 18.116 19.000 -0.045 0.000 0.814 163 A HN 0.529 nan 8.150 nan 0.000 0.446 164 A N -1.708 121.025 122.820 -0.145 0.000 1.968 164 A HA 0.142 4.467 4.320 0.009 0.000 0.217 164 A C 1.825 179.198 177.584 -0.353 0.000 1.169 164 A CA 1.180 53.051 52.037 -0.277 0.000 0.638 164 A CB -0.596 18.153 19.000 -0.419 0.000 0.812 164 A HN 0.440 nan 8.150 nan 0.000 0.446 165 F N 0.212 120.014 119.950 -0.246 0.000 2.407 165 F HA -0.036 4.496 4.527 0.009 0.000 0.299 165 F C 2.570 178.220 175.800 -0.250 0.000 1.097 165 F CA 1.570 59.270 58.000 -0.500 0.000 1.422 165 F CB -0.588 37.642 39.000 -1.283 0.000 1.067 165 F HN 0.113 nan 8.300 nan 0.000 0.539 166 T N -1.097 113.525 114.554 0.113 0.000 2.851 166 T HA -0.160 4.196 4.350 0.009 0.000 0.262 166 T C 1.893 176.672 174.700 0.131 0.000 1.043 166 T CA 1.230 63.484 62.100 0.257 0.000 1.140 166 T CB -0.122 68.880 68.868 0.224 0.000 0.872 166 T HN 0.298 nan 8.240 nan 0.000 0.446 167 E N -0.691 119.535 120.200 0.043 0.000 2.371 167 E HA -0.026 4.330 4.350 0.009 0.000 0.194 167 E C 1.461 178.060 176.600 -0.003 0.000 1.012 167 E CA 0.443 56.851 56.400 0.014 0.000 0.860 167 E CB 0.084 29.773 29.700 -0.019 0.000 0.811 167 E HN 0.423 nan 8.360 nan 0.000 0.502 168 c N -0.778 117.807 118.600 -0.024 0.000 2.820 168 c HA 0.176 4.752 4.570 0.009 0.000 0.323 168 c C 2.325 176.429 174.090 0.025 0.000 1.279 168 c CA -0.420 55.891 56.329 -0.030 0.000 1.790 168 c CB -0.427 42.018 42.510 -0.108 0.000 2.328 168 c HN 0.581 nan 8.230 nan 0.000 0.579 169 c N 0.646 119.297 118.600 0.084 0.000 2.472 169 c HA 0.039 4.614 4.570 0.009 0.000 0.278 169 c C 2.767 176.923 174.090 0.111 0.000 1.447 169 c CA 1.603 58.013 56.329 0.134 0.000 1.773 169 c CB -1.697 40.967 42.510 0.258 0.000 1.793 169 c HN 0.782 nan 8.230 nan 0.000 0.544 170 Q N -0.399 119.458 119.800 0.095 0.000 2.220 170 Q HA 0.673 5.018 4.340 0.009 0.000 0.205 170 Q C 0.585 176.611 176.000 0.044 0.000 0.865 170 Q CA 0.713 56.560 55.803 0.073 0.000 0.960 170 Q CB -0.135 28.652 28.738 0.081 0.000 1.097 170 Q HN 0.691 nan 8.270 nan 0.000 0.493 171 A N -0.283 122.558 122.820 0.034 0.000 2.293 171 A HA 0.812 5.138 4.320 0.009 0.000 0.302 171 A C 1.611 179.205 177.584 0.016 0.000 1.119 171 A CA 0.178 52.226 52.037 0.019 0.000 0.823 171 A CB 0.506 19.511 19.000 0.008 0.000 1.097 171 A HN 0.904 nan 8.150 nan 0.000 0.491 172 A N 0.731 123.557 122.820 0.010 0.000 1.851 172 A HA -0.061 4.264 4.320 0.009 0.000 0.216 172 A C 1.003 178.591 177.584 0.007 0.000 1.195 172 A CA 2.053 54.095 52.037 0.008 0.000 0.622 172 A CB -0.407 18.596 19.000 0.006 0.000 0.831 172 A HN 0.750 nan 8.150 nan 0.000 0.444 173 D N -0.684 119.719 120.400 0.005 0.000 2.518 173 D HA 0.305 4.950 4.640 0.009 0.000 0.230 173 D C 0.920 177.221 176.300 0.002 0.000 1.138 173 D CA -0.187 53.815 54.000 0.004 0.000 0.964 173 D CB 0.315 41.116 40.800 0.001 0.000 1.011 173 D HN 0.307 nan 8.370 nan 0.000 0.517 174 K N 1.440 121.845 120.400 0.008 0.000 2.000 174 K HA -0.249 4.076 4.320 0.009 0.000 0.218 174 K C 1.913 178.511 176.600 -0.003 0.000 1.053 174 K CA 1.739 58.032 56.287 0.009 0.000 0.946 174 K CB -0.176 32.339 32.500 0.025 0.000 0.723 174 K HN 0.384 nan 8.250 nan 0.000 0.446 175 A N 1.612 124.435 122.820 0.004 0.000 1.873 175 A HA -0.223 4.103 4.320 0.009 0.000 0.218 175 A C 2.442 180.019 177.584 -0.012 0.000 1.193 175 A CA 2.313 54.350 52.037 -0.001 0.000 0.629 175 A CB -1.023 17.982 19.000 0.009 0.000 0.826 175 A HN 0.428 nan 8.150 nan 0.000 0.447 176 A N -1.619 121.195 122.820 -0.008 0.000 2.032 176 A HA -0.206 4.120 4.320 0.009 0.000 0.221 176 A C 2.350 179.921 177.584 -0.021 0.000 1.165 176 A CA 1.918 53.948 52.037 -0.011 0.000 0.645 176 A CB -1.178 17.818 19.000 -0.007 0.000 0.807 176 A HN 0.838 nan 8.150 nan 0.000 0.453 177 c N -1.992 116.590 118.600 -0.029 0.000 2.564 177 c HA 0.239 4.814 4.570 0.009 0.000 0.281 177 c C 2.361 176.404 174.090 -0.078 0.000 1.314 177 c CA 0.912 57.214 56.329 -0.046 0.000 1.706 177 c CB -1.102 41.384 42.510 -0.041 0.000 2.109 177 c HN 0.544 nan 8.230 nan 0.000 0.502 178 L N 0.808 121.977 121.223 -0.089 0.000 2.007 178 L HA 0.071 4.416 4.340 0.009 0.000 0.205 178 L C 2.280 179.079 176.870 -0.117 0.000 1.073 178 L CA 1.789 56.541 54.840 -0.147 0.000 0.744 178 L CB -0.993 40.978 42.059 -0.148 0.000 0.898 178 L HN 0.200 nan 8.230 nan 0.000 0.435 179 L N 0.635 121.821 121.223 -0.061 0.000 1.991 179 L HA -0.206 4.140 4.340 0.009 0.000 0.221 179 L C -0.367 176.480 176.870 -0.038 0.000 1.079 179 L CA 2.655 57.474 54.840 -0.035 0.000 0.778 179 L CB -2.536 39.517 42.059 -0.011 0.000 0.893 179 L HN 0.282 nan 8.230 nan 0.000 0.437 180 P HA -0.183 nan 4.420 nan 0.000 0.222 180 P C 1.398 178.669 177.300 -0.048 0.000 1.147 180 P CA 1.476 64.559 63.100 -0.028 0.000 0.790 180 P CB 0.037 31.725 31.700 -0.020 0.000 0.780 181 K N -0.386 119.962 120.400 -0.088 0.000 2.076 181 K HA 0.049 4.375 4.320 0.009 0.000 0.204 181 K C 2.370 178.882 176.600 -0.148 0.000 1.051 181 K CA 0.802 57.011 56.287 -0.130 0.000 0.949 181 K CB -0.443 31.943 32.500 -0.189 0.000 0.726 181 K HN 0.164 nan 8.250 nan 0.000 0.443 182 L N 1.289 122.436 121.223 -0.127 0.000 2.046 182 L HA -0.217 4.129 4.340 0.009 0.000 0.208 182 L C 1.938 178.800 176.870 -0.012 0.000 1.077 182 L CA 1.124 55.929 54.840 -0.057 0.000 0.747 182 L CB -0.475 41.581 42.059 -0.006 0.000 0.896 182 L HN 0.186 nan 8.230 nan 0.000 0.432 183 D N -0.100 120.292 120.400 -0.012 0.000 2.123 183 D HA -0.247 4.398 4.640 0.009 0.000 0.196 183 D C 2.010 178.316 176.300 0.009 0.000 0.992 183 D CA 1.447 55.451 54.000 0.008 0.000 0.833 183 D CB -0.017 40.791 40.800 0.013 0.000 0.954 183 D HN 0.425 nan 8.370 nan 0.000 0.455 184 E N -0.006 120.191 120.200 -0.006 0.000 2.106 184 E HA -0.162 4.194 4.350 0.009 0.000 0.192 184 E C 1.984 178.591 176.600 0.012 0.000 0.984 184 E CA 0.452 56.859 56.400 0.011 0.000 0.806 184 E CB 0.067 29.768 29.700 0.003 0.000 0.750 184 E HN 0.018 nan 8.360 nan 0.000 0.458 185 L N 1.453 122.650 121.223 -0.043 0.000 2.056 185 L HA -0.104 4.242 4.340 0.009 0.000 0.207 185 L C 2.565 179.441 176.870 0.010 0.000 1.078 185 L CA 1.599 56.412 54.840 -0.045 0.000 0.749 185 L CB -1.080 40.756 42.059 -0.371 0.000 0.901 185 L HN 0.167 nan 8.230 nan 0.000 0.433 186 R N -0.197 120.316 120.500 0.023 0.000 2.080 186 R HA -0.183 4.163 4.340 0.009 0.000 0.236 186 R C 1.833 178.116 176.300 -0.029 0.000 1.137 186 R CA 1.958 58.057 56.100 -0.002 0.000 0.943 186 R CB -0.240 30.071 30.300 0.018 0.000 0.846 186 R HN 0.324 nan 8.270 nan 0.000 0.431 187 D N 0.238 120.642 120.400 0.006 0.000 2.144 187 D HA -0.175 4.471 4.640 0.009 0.000 0.199 187 D C 1.738 178.047 176.300 0.015 0.000 0.984 187 D CA 1.211 55.219 54.000 0.013 0.000 0.834 187 D CB -0.182 40.642 40.800 0.040 0.000 0.955 187 D HN 0.445 nan 8.370 nan 0.000 0.465 188 E N -0.013 120.220 120.200 0.055 0.000 2.106 188 E HA -0.084 4.271 4.350 0.009 0.000 0.192 188 E C 2.120 178.781 176.600 0.103 0.000 0.984 188 E CA 1.000 57.478 56.400 0.131 0.000 0.806 188 E CB -0.124 29.725 29.700 0.249 0.000 0.750 188 E HN 0.262 nan 8.360 nan 0.000 0.458 189 G N 0.935 109.665 108.800 -0.117 0.000 2.402 189 G HA2 -0.248 3.717 3.960 0.009 0.000 0.216 189 G HA3 -0.248 3.717 3.960 0.009 0.000 0.216 189 G C 1.459 176.224 174.900 -0.225 0.000 1.162 189 G CA 0.604 45.421 45.100 -0.472 0.000 0.777 189 G HN 0.134 nan 8.290 nan 0.000 0.539 190 K N 0.515 120.833 120.400 -0.136 0.000 2.097 190 K HA 0.075 4.400 4.320 0.009 0.000 0.205 190 K C 2.931 179.527 176.600 -0.006 0.000 1.050 190 K CA 0.874 57.120 56.287 -0.068 0.000 0.938 190 K CB -0.161 32.314 32.500 -0.042 0.000 0.718 190 K HN 0.268 nan 8.250 nan 0.000 0.442 191 A N 0.932 123.749 122.820 -0.005 0.000 1.877 191 A HA -0.185 4.140 4.320 0.009 0.000 0.216 191 A C 2.227 179.836 177.584 0.041 0.000 1.186 191 A CA 2.008 54.036 52.037 -0.015 0.000 0.620 191 A CB -0.752 18.205 19.000 -0.071 0.000 0.822 191 A HN 0.272 nan 8.150 nan 0.000 0.443 192 S N -0.603 115.172 115.700 0.126 0.000 2.370 192 S HA -0.179 4.297 4.470 0.009 0.000 0.226 192 S C 2.361 177.078 174.600 0.194 0.000 1.033 192 S CA 2.104 60.425 58.200 0.201 0.000 1.011 192 S CB -0.490 62.959 63.200 0.414 0.000 0.852 192 S HN 0.654 nan 8.310 nan 0.000 0.457 193 S N 0.655 116.528 115.700 0.289 0.000 2.356 193 S HA -0.027 4.449 4.470 0.009 0.000 0.223 193 S C 2.111 176.794 174.600 0.139 0.000 1.032 193 S CA 1.502 59.888 58.200 0.309 0.000 1.005 193 S CB -0.841 62.526 63.200 0.277 0.000 0.867 193 S HN 0.700 nan 8.310 nan 0.000 0.449 194 A N 1.381 124.250 122.820 0.081 0.000 1.908 194 A HA -0.105 4.220 4.320 0.009 0.000 0.218 194 A C 2.150 179.738 177.584 0.007 0.000 1.181 194 A CA 1.693 53.751 52.037 0.035 0.000 0.627 194 A CB -0.582 18.424 19.000 0.009 0.000 0.818 194 A HN 0.646 nan 8.150 nan 0.000 0.445 195 K N -0.861 119.538 120.400 -0.002 0.000 2.148 195 K HA -0.177 4.149 4.320 0.009 0.000 0.204 195 K C 2.351 178.926 176.600 -0.042 0.000 1.050 195 K CA 1.460 57.723 56.287 -0.039 0.000 0.942 195 K CB -0.138 32.341 32.500 -0.036 0.000 0.724 195 K HN 0.670 nan 8.250 nan 0.000 0.446 196 Q N 1.190 120.984 119.800 -0.010 0.000 2.020 196 Q HA -0.157 4.188 4.340 0.009 0.000 0.202 196 Q C 1.989 177.980 176.000 -0.015 0.000 0.982 196 Q CA 1.529 57.320 55.803 -0.020 0.000 0.838 196 Q CB 0.125 28.838 28.738 -0.041 0.000 0.899 196 Q HN 0.281 nan 8.270 nan 0.000 0.423 197 R N 0.025 120.529 120.500 0.008 0.000 2.276 197 R HA -0.052 4.293 4.340 0.009 0.000 0.203 197 R C 1.964 178.253 176.300 -0.017 0.000 1.017 197 R CA 0.592 56.695 56.100 0.005 0.000 1.010 197 R CB -0.311 30.007 30.300 0.029 0.000 0.900 197 R HN 0.235 nan 8.270 nan 0.000 0.469 198 L N 1.555 122.758 121.223 -0.033 0.000 2.095 198 L HA 0.045 4.390 4.340 0.009 0.000 0.204 198 L C 1.891 178.712 176.870 -0.082 0.000 1.080 198 L CA 1.646 56.456 54.840 -0.049 0.000 0.759 198 L CB -0.131 41.889 42.059 -0.065 0.000 0.914 198 L HN -0.050 nan 8.230 nan 0.000 0.439 199 K N -1.361 118.964 120.400 -0.125 0.000 2.148 199 K HA -0.115 4.211 4.320 0.009 0.000 0.204 199 K C 2.047 178.577 176.600 -0.118 0.000 1.050 199 K CA 1.386 57.569 56.287 -0.174 0.000 0.942 199 K CB -0.300 32.041 32.500 -0.264 0.000 0.724 199 K HN 0.427 nan 8.250 nan 0.000 0.446 200 c N 0.204 118.753 118.600 -0.085 0.000 2.467 200 c HA 0.049 4.625 4.570 0.009 0.000 0.279 200 c C 2.787 176.842 174.090 -0.060 0.000 1.347 200 c CA 0.514 56.798 56.329 -0.075 0.000 1.748 200 c CB -0.629 41.857 42.510 -0.041 0.000 1.977 200 c HN 0.506 nan 8.230 nan 0.000 0.501 201 A N 0.793 123.590 122.820 -0.039 0.000 1.898 201 A HA -0.117 4.208 4.320 0.009 0.000 0.216 201 A C 2.258 179.833 177.584 -0.015 0.000 1.181 201 A CA 2.178 54.196 52.037 -0.031 0.000 0.620 201 A CB -0.739 18.253 19.000 -0.014 0.000 0.819 201 A HN 0.534 nan 8.150 nan 0.000 0.442 202 S N -0.367 115.367 115.700 0.056 0.000 2.382 202 S HA -0.129 4.347 4.470 0.009 0.000 0.228 202 S C 1.804 176.520 174.600 0.193 0.000 1.027 202 S CA 1.366 59.709 58.200 0.238 0.000 0.991 202 S CB -0.413 62.901 63.200 0.189 0.000 0.823 202 S HN 0.448 nan 8.310 nan 0.000 0.469 203 L N 1.932 123.181 121.223 0.043 0.000 2.191 203 L HA -0.113 4.233 4.340 0.009 0.000 0.212 203 L C 2.687 179.526 176.870 -0.052 0.000 1.103 203 L CA 2.159 56.968 54.840 -0.052 0.000 0.769 203 L CB -1.073 40.821 42.059 -0.275 0.000 0.908 203 L HN 0.419 nan 8.230 nan 0.000 0.438 204 Q N -0.322 119.436 119.800 -0.069 0.000 2.033 204 Q HA -0.158 4.187 4.340 0.009 0.000 0.196 204 Q C 2.264 178.180 176.000 -0.139 0.000 0.970 204 Q CA 1.754 57.502 55.803 -0.092 0.000 0.828 204 Q CB -0.676 28.009 28.738 -0.088 0.000 0.895 204 Q HN 0.620 nan 8.270 nan 0.000 0.440 205 K N -0.208 120.039 120.400 -0.254 0.000 1.965 205 K HA -0.003 4.322 4.320 0.009 0.000 0.214 205 K C 1.882 178.215 176.600 -0.445 0.000 1.046 205 K CA 1.676 57.668 56.287 -0.492 0.000 0.944 205 K CB -0.350 31.560 32.500 -0.983 0.000 0.726 205 K HN 0.485 nan 8.250 nan 0.000 0.441 206 F N 0.995 120.950 119.950 0.009 0.000 2.661 206 F HA 0.123 4.656 4.527 0.010 0.000 0.298 206 F C 1.329 177.152 175.800 0.038 0.000 1.137 206 F CA 0.338 58.354 58.000 0.026 0.000 1.454 206 F CB -0.467 38.554 39.000 0.035 0.000 1.103 206 F HN 0.259 nan 8.300 nan 0.000 0.577 207 G N 0.691 109.578 108.800 0.145 0.000 2.814 207 G HA2 -0.278 3.688 3.960 0.009 0.000 0.677 207 G HA3 -0.278 3.688 3.960 0.009 0.000 0.677 207 G C 0.392 175.384 174.900 0.153 0.000 1.429 207 G CA -0.014 45.150 45.100 0.107 0.000 0.868 207 G HN 0.291 nan 8.290 nan 0.000 0.553 208 E N -0.192 120.072 120.200 0.107 0.000 2.065 208 E HA -0.259 4.097 4.350 0.009 0.000 0.201 208 E C 2.584 179.311 176.600 0.211 0.000 1.016 208 E CA 1.723 58.209 56.400 0.144 0.000 0.818 208 E CB -0.077 29.673 29.700 0.084 0.000 0.749 208 E HN 0.545 nan 8.360 nan 0.000 0.453 209 R N -0.003 120.594 120.500 0.161 0.000 2.115 209 R HA -0.259 4.087 4.340 0.009 0.000 0.239 209 R C 2.236 178.642 176.300 0.176 0.000 1.133 209 R CA 1.931 58.125 56.100 0.157 0.000 0.935 209 R CB -0.448 29.928 30.300 0.126 0.000 0.853 209 R HN 0.221 nan 8.270 nan 0.000 0.433 210 A N -0.181 122.747 122.820 0.181 0.000 1.972 210 A HA -0.189 4.136 4.320 0.009 0.000 0.219 210 A C 2.023 179.722 177.584 0.191 0.000 1.169 210 A CA 1.395 53.527 52.037 0.158 0.000 0.635 210 A CB -0.745 18.340 19.000 0.141 0.000 0.810 210 A HN 0.572 nan 8.150 nan 0.000 0.446 211 F N 0.591 120.607 119.950 0.111 0.000 2.113 211 F HA -0.084 4.448 4.527 0.009 0.000 0.297 211 F C 2.172 178.083 175.800 0.186 0.000 1.103 211 F CA 2.010 60.079 58.000 0.115 0.000 1.248 211 F CB -0.150 38.882 39.000 0.053 0.000 0.999 211 F HN 0.086 nan 8.300 nan 0.000 0.475 212 K N 0.219 120.797 120.400 0.297 0.000 2.103 212 K HA -0.178 4.148 4.320 0.009 0.000 0.207 212 K C 2.250 178.909 176.600 0.099 0.000 1.048 212 K CA 1.140 57.545 56.287 0.197 0.000 0.930 212 K CB -0.528 32.094 32.500 0.204 0.000 0.716 212 K HN 0.377 nan 8.250 nan 0.000 0.444 213 A N 0.854 123.739 122.820 0.108 0.000 1.877 213 A HA -0.200 4.125 4.320 0.009 0.000 0.216 213 A C 1.929 179.519 177.584 0.010 0.000 1.186 213 A CA 1.318 53.401 52.037 0.077 0.000 0.620 213 A CB -0.973 18.080 19.000 0.088 0.000 0.822 213 A HN 0.582 nan 8.150 nan 0.000 0.443 214 W N 0.660 121.859 121.300 -0.168 0.000 2.318 214 W HA -0.214 4.450 4.660 0.007 0.000 0.313 214 W C 2.477 178.857 176.519 -0.231 0.000 1.221 214 W CA 2.650 59.850 57.345 -0.242 0.000 1.266 214 W CB -0.191 29.035 29.460 -0.391 0.000 1.150 214 W HN 0.366 nan 8.180 nan 0.000 0.496 215 A N -0.538 122.201 122.820 -0.135 0.000 1.898 215 A HA -0.156 4.170 4.320 0.009 0.000 0.216 215 A C 2.026 179.532 177.584 -0.131 0.000 1.181 215 A CA 2.086 54.036 52.037 -0.146 0.000 0.620 215 A CB -1.250 17.742 19.000 -0.014 0.000 0.819 215 A HN 0.176 nan 8.150 nan 0.000 0.442 216 V N -0.047 119.831 119.914 -0.060 0.000 2.255 216 V HA -0.313 3.812 4.120 0.009 0.000 0.247 216 V C 3.094 179.157 176.094 -0.051 0.000 1.051 216 V CA 2.201 64.504 62.300 0.005 0.000 1.018 216 V CB -1.231 30.649 31.823 0.095 0.000 0.641 216 V HN 0.634 nan 8.190 nan 0.000 0.445 217 A N -0.869 121.863 122.820 -0.147 0.000 1.883 217 A HA -0.325 4.001 4.320 0.009 0.000 0.217 217 A C 2.092 179.510 177.584 -0.278 0.000 1.186 217 A CA 2.485 54.400 52.037 -0.203 0.000 0.624 217 A CB -0.920 17.922 19.000 -0.264 0.000 0.822 217 A HN 0.757 nan 8.150 nan 0.000 0.444 218 H N -0.173 118.558 119.070 -0.564 0.000 2.290 218 H HA -0.026 4.535 4.556 0.008 0.000 0.298 218 H C 1.792 176.875 175.328 -0.408 0.000 1.087 218 H CA 2.076 57.758 56.048 -0.611 0.000 1.291 218 H CB -0.294 28.858 29.762 -1.018 0.000 1.369 218 H HN 0.337 nan 8.280 nan 0.000 0.492 219 L N -0.102 120.943 121.223 -0.297 0.000 2.131 219 L HA -0.129 4.217 4.340 0.009 0.000 0.210 219 L C 2.218 178.931 176.870 -0.261 0.000 1.092 219 L CA 1.482 56.140 54.840 -0.303 0.000 0.759 219 L CB -0.375 41.665 42.059 -0.031 0.000 0.903 219 L HN 0.426 nan 8.230 nan 0.000 0.435 220 S N -1.970 113.660 115.700 -0.115 0.000 2.558 220 S HA -0.042 4.434 4.470 0.009 0.000 0.217 220 S C 1.632 176.141 174.600 -0.151 0.000 0.975 220 S CA -0.020 58.176 58.200 -0.007 0.000 0.912 220 S CB 0.130 63.452 63.200 0.203 0.000 0.776 220 S HN 0.450 nan 8.310 nan 0.000 0.526 221 Q N 0.897 120.537 119.800 -0.266 0.000 2.212 221 Q HA 0.166 4.512 4.340 0.009 0.000 0.199 221 Q C 2.164 177.987 176.000 -0.294 0.000 0.950 221 Q CA 0.664 56.306 55.803 -0.269 0.000 0.863 221 Q CB 0.021 28.584 28.738 -0.291 0.000 0.944 221 Q HN 0.546 nan 8.270 nan 0.000 0.465 222 R N -0.638 119.589 120.500 -0.454 0.000 2.189 222 R HA 0.059 4.404 4.340 0.009 0.000 0.203 222 R C 0.041 176.162 176.300 -0.299 0.000 1.012 222 R CA 0.455 56.244 56.100 -0.519 0.000 1.015 222 R CB 0.535 30.290 30.300 -0.909 0.000 0.938 222 R HN 0.082 nan 8.270 nan 0.000 0.472 223 F N 1.425 121.333 119.950 -0.070 0.000 2.627 223 F HA 0.321 4.854 4.527 0.010 0.000 0.329 223 F C -1.652 174.150 175.800 0.004 0.000 1.378 223 F CA -3.368 54.617 58.000 -0.024 0.000 1.134 223 F CB 0.816 39.816 39.000 0.001 0.000 1.229 223 F HN -0.143 nan 8.300 nan 0.000 0.537 224 P HA -0.199 nan 4.420 nan 0.000 0.221 224 P C 0.912 178.242 177.300 0.050 0.000 1.145 224 P CA 1.500 64.603 63.100 0.005 0.000 0.795 224 P CB 0.361 32.016 31.700 -0.075 0.000 0.775 225 K N -0.690 119.763 120.400 0.089 0.000 2.400 225 K HA 0.230 4.555 4.320 0.009 0.000 0.194 225 K C 1.236 177.910 176.600 0.123 0.000 1.033 225 K CA -0.148 56.187 56.287 0.080 0.000 1.021 225 K CB 0.061 32.588 32.500 0.045 0.000 0.808 225 K HN 0.080 nan 8.250 nan 0.000 0.505 226 A N 1.789 124.713 122.820 0.174 0.000 2.406 226 A HA 0.045 4.370 4.320 0.009 0.000 0.243 226 A C -0.054 177.658 177.584 0.214 0.000 1.082 226 A CA -0.185 51.945 52.037 0.155 0.000 0.786 226 A CB 0.276 19.372 19.000 0.160 0.000 1.029 226 A HN 0.160 nan 8.150 nan 0.000 0.495 227 E N -0.093 120.175 120.200 0.114 0.000 2.343 227 E HA 0.317 4.673 4.350 0.009 0.000 0.269 227 E C 0.442 177.000 176.600 -0.070 0.000 1.047 227 E CA -0.299 56.156 56.400 0.091 0.000 0.874 227 E CB 0.386 30.119 29.700 0.055 0.000 1.033 227 E HN 0.481 nan 8.360 nan 0.000 0.409 228 F N 3.805 123.519 119.950 -0.394 0.000 2.161 228 F HA -0.162 4.371 4.527 0.009 0.000 0.300 228 F C 1.719 177.347 175.800 -0.287 0.000 1.089 228 F CA 2.038 59.622 58.000 -0.694 0.000 1.282 228 F CB -0.330 38.279 39.000 -0.653 0.000 1.010 228 F HN 0.563 nan 8.300 nan 0.000 0.485 229 A N -0.557 122.109 122.820 -0.256 0.000 2.015 229 A HA -0.163 4.162 4.320 0.009 0.000 0.219 229 A C 2.054 179.500 177.584 -0.230 0.000 1.163 229 A CA 1.683 53.564 52.037 -0.259 0.000 0.646 229 A CB -0.710 18.254 19.000 -0.060 0.000 0.806 229 A HN 0.436 nan 8.150 nan 0.000 0.448 230 E N -0.163 119.945 120.200 -0.153 0.000 2.046 230 E HA -0.073 4.283 4.350 0.009 0.000 0.190 230 E C 1.917 178.456 176.600 -0.101 0.000 0.982 230 E CA 1.293 57.653 56.400 -0.066 0.000 0.800 230 E CB -0.441 29.255 29.700 -0.008 0.000 0.756 230 E HN 0.207 nan 8.360 nan 0.000 0.449 231 V N 0.328 120.143 119.914 -0.164 0.000 2.469 231 V HA -0.243 3.883 4.120 0.009 0.000 0.251 231 V C 2.292 178.250 176.094 -0.226 0.000 1.064 231 V CA 1.944 64.168 62.300 -0.127 0.000 1.066 231 V CB -0.484 31.267 31.823 -0.120 0.000 0.667 231 V HN 0.214 nan 8.190 nan 0.000 0.461 232 S N -1.012 114.417 115.700 -0.452 0.000 2.371 232 S HA -0.150 4.325 4.470 0.009 0.000 0.224 232 S C 2.115 176.597 174.600 -0.195 0.000 1.029 232 S CA 1.052 59.017 58.200 -0.391 0.000 0.978 232 S CB -0.236 62.620 63.200 -0.574 0.000 0.833 232 S HN 0.438 nan 8.310 nan 0.000 0.466 233 K N 1.585 121.877 120.400 -0.180 0.000 2.009 233 K HA -0.051 4.274 4.320 0.009 0.000 0.210 233 K C 1.994 178.518 176.600 -0.127 0.000 1.049 233 K CA 1.309 57.506 56.287 -0.150 0.000 0.929 233 K CB -0.690 31.718 32.500 -0.153 0.000 0.714 233 K HN 0.348 nan 8.250 nan 0.000 0.440 234 L N 0.639 121.818 121.223 -0.073 0.000 2.042 234 L HA -0.187 4.158 4.340 0.009 0.000 0.210 234 L C 2.532 179.426 176.870 0.039 0.000 1.076 234 L CA 0.867 55.707 54.840 -0.000 0.000 0.749 234 L CB -0.494 41.623 42.059 0.098 0.000 0.893 234 L HN -0.055 nan 8.230 nan 0.000 0.432 235 V N -0.566 119.367 119.914 0.031 0.000 2.407 235 V HA -0.266 3.860 4.120 0.009 0.000 0.248 235 V C 2.551 178.703 176.094 0.096 0.000 1.055 235 V CA 2.266 64.613 62.300 0.080 0.000 1.049 235 V CB -0.714 31.137 31.823 0.046 0.000 0.662 235 V HN 0.484 nan 8.190 nan 0.000 0.455 236 T N -0.159 114.412 114.554 0.029 0.000 2.674 236 T HA -0.192 4.164 4.350 0.009 0.000 0.265 236 T C 1.647 176.364 174.700 0.028 0.000 1.039 236 T CA 1.825 63.941 62.100 0.026 0.000 1.150 236 T CB -0.383 68.471 68.868 -0.024 0.000 0.864 236 T HN 0.476 nan 8.240 nan 0.000 0.427 237 D N 0.917 121.311 120.400 -0.010 0.000 2.117 237 D HA -0.027 4.618 4.640 0.009 0.000 0.197 237 D C 1.981 178.304 176.300 0.038 0.000 0.987 237 D CA 0.481 54.470 54.000 -0.018 0.000 0.829 237 D CB -0.582 40.170 40.800 -0.080 0.000 0.961 237 D HN 0.129 nan 8.370 nan 0.000 0.460 238 L N 0.634 121.915 121.223 0.098 0.000 2.127 238 L HA -0.125 4.221 4.340 0.009 0.000 0.211 238 L C 2.041 179.082 176.870 0.286 0.000 1.089 238 L CA 1.623 56.573 54.840 0.183 0.000 0.757 238 L CB -0.694 41.522 42.059 0.263 0.000 0.899 238 L HN -0.032 nan 8.230 nan 0.000 0.434 239 T N -1.634 113.084 114.554 0.273 0.000 2.904 239 T HA -0.163 4.192 4.350 0.009 0.000 0.267 239 T C 2.024 176.751 174.700 0.046 0.000 1.059 239 T CA 1.263 63.503 62.100 0.233 0.000 1.137 239 T CB -0.031 68.984 68.868 0.245 0.000 0.879 239 T HN 0.280 nan 8.240 nan 0.000 0.467 240 K N 1.029 121.450 120.400 0.034 0.000 2.097 240 K HA -0.018 4.307 4.320 0.009 0.000 0.205 240 K C 2.316 178.898 176.600 -0.030 0.000 1.050 240 K CA 0.976 57.256 56.287 -0.012 0.000 0.938 240 K CB -0.992 31.499 32.500 -0.015 0.000 0.718 240 K HN 0.335 nan 8.250 nan 0.000 0.442 241 V N 0.816 120.709 119.914 -0.036 0.000 2.358 241 V HA -0.190 3.935 4.120 0.009 0.000 0.246 241 V C 2.636 178.640 176.094 -0.151 0.000 1.047 241 V CA 2.106 64.343 62.300 -0.104 0.000 1.035 241 V CB -0.779 30.952 31.823 -0.153 0.000 0.658 241 V HN 0.606 nan 8.190 nan 0.000 0.452 242 H N 0.045 119.067 119.070 -0.079 0.000 2.389 242 H HA -0.105 4.456 4.556 0.010 0.000 0.299 242 H C 2.529 177.752 175.328 -0.176 0.000 1.081 242 H CA 2.003 57.967 56.048 -0.140 0.000 1.345 242 H CB -0.348 29.290 29.762 -0.205 0.000 1.393 242 H HN 0.389 nan 8.280 nan 0.000 0.520 243 T N 0.165 114.676 114.554 -0.072 0.000 2.652 243 T HA -0.181 4.174 4.350 0.009 0.000 0.267 243 T C 2.155 176.836 174.700 -0.032 0.000 1.039 243 T CA 1.719 63.765 62.100 -0.091 0.000 1.153 243 T CB -0.193 68.612 68.868 -0.105 0.000 0.863 243 T HN 0.316 nan 8.240 nan 0.000 0.428 244 E N -0.119 120.065 120.200 -0.026 0.000 2.031 244 E HA -0.167 4.188 4.350 0.009 0.000 0.193 244 E C 2.554 179.177 176.600 0.039 0.000 0.994 244 E CA 1.322 57.731 56.400 0.015 0.000 0.800 244 E CB -0.861 28.837 29.700 -0.003 0.000 0.752 244 E HN 0.728 nan 8.360 nan 0.000 0.447 245 c N -0.221 118.365 118.600 -0.023 0.000 2.425 245 c HA -0.110 4.466 4.570 0.009 0.000 0.277 245 c C 2.898 176.991 174.090 0.004 0.000 1.280 245 c CA 0.760 57.067 56.329 -0.036 0.000 1.744 245 c CB -1.321 41.097 42.510 -0.153 0.000 1.989 245 c HN 0.684 nan 8.230 nan 0.000 0.491 246 c N -1.004 117.606 118.600 0.018 0.000 2.446 246 c HA -0.114 4.462 4.570 0.009 0.000 0.279 246 c C 2.565 176.691 174.090 0.061 0.000 1.366 246 c CA 0.766 57.109 56.329 0.023 0.000 1.763 246 c CB -1.899 40.609 42.510 -0.003 0.000 1.929 246 c HN 0.701 nan 8.230 nan 0.000 0.509 247 H N 0.312 119.365 119.070 -0.028 0.000 2.518 247 H HA 0.005 4.566 4.556 0.009 0.000 0.289 247 H C 1.903 177.230 175.328 -0.002 0.000 1.051 247 H CA 1.049 57.086 56.048 -0.018 0.000 1.280 247 H CB -0.096 29.657 29.762 -0.015 0.000 1.380 247 H HN 0.550 nan 8.280 nan 0.000 0.566 248 G N 1.061 109.839 108.800 -0.037 0.000 2.175 248 G HA2 -0.248 3.717 3.960 0.009 0.000 0.244 248 G HA3 -0.248 3.717 3.960 0.009 0.000 0.244 248 G C 0.048 174.915 174.900 -0.055 0.000 0.982 248 G CA 0.294 45.346 45.100 -0.081 0.000 0.641 248 G HN 0.565 nan 8.290 nan 0.000 0.527 249 D N 1.156 121.550 120.400 -0.010 0.000 2.402 249 D HA 0.287 4.933 4.640 0.009 0.000 0.235 249 D C 1.814 178.157 176.300 0.071 0.000 1.226 249 D CA -0.301 53.737 54.000 0.064 0.000 0.918 249 D CB 0.654 41.541 40.800 0.144 0.000 1.043 249 D HN 0.146 nan 8.370 nan 0.000 0.506 250 L N 5.471 126.713 121.223 0.032 0.000 2.010 250 L HA -0.264 4.082 4.340 0.009 0.000 0.219 250 L C 1.950 178.826 176.870 0.011 0.000 1.077 250 L CA 1.900 56.750 54.840 0.017 0.000 0.773 250 L CB -0.620 41.389 42.059 -0.084 0.000 0.892 250 L HN 0.541 nan 8.230 nan 0.000 0.436 251 L N -0.954 120.230 121.223 -0.066 0.000 2.017 251 L HA -0.179 4.166 4.340 0.009 0.000 0.208 251 L C 2.730 179.631 176.870 0.052 0.000 1.073 251 L CA 1.323 56.125 54.840 -0.063 0.000 0.745 251 L CB -0.783 41.141 42.059 -0.226 0.000 0.894 251 L HN 0.328 nan 8.230 nan 0.000 0.432 252 E N -0.393 119.877 120.200 0.116 0.000 2.038 252 E HA -0.282 4.073 4.350 0.009 0.000 0.195 252 E C 2.274 178.917 176.600 0.072 0.000 1.000 252 E CA 1.644 58.110 56.400 0.111 0.000 0.803 252 E CB -0.783 28.993 29.700 0.126 0.000 0.750 252 E HN 0.541 nan 8.360 nan 0.000 0.448 253 c N 1.000 119.644 118.600 0.074 0.000 2.401 253 c HA -0.154 4.422 4.570 0.009 0.000 0.276 253 c C 2.849 176.975 174.090 0.060 0.000 1.233 253 c CA 1.591 57.944 56.329 0.039 0.000 1.753 253 c CB -1.069 41.474 42.510 0.055 0.000 2.029 253 c HN 0.465 nan 8.230 nan 0.000 0.478 254 A N 0.407 123.316 122.820 0.149 0.000 1.858 254 A HA -0.163 4.162 4.320 0.009 0.000 0.216 254 A C 1.957 179.592 177.584 0.086 0.000 1.190 254 A CA 2.219 54.360 52.037 0.174 0.000 0.617 254 A CB -0.865 18.210 19.000 0.125 0.000 0.827 254 A HN 0.666 nan 8.150 nan 0.000 0.443 255 D N 0.320 120.756 120.400 0.060 0.000 2.104 255 D HA -0.138 4.507 4.640 0.009 0.000 0.194 255 D C 1.376 177.697 176.300 0.034 0.000 0.994 255 D CA 1.469 55.497 54.000 0.047 0.000 0.830 255 D CB -0.494 40.335 40.800 0.049 0.000 0.959 255 D HN 0.397 nan 8.370 nan 0.000 0.452 256 D N 0.443 120.855 120.400 0.021 0.000 2.149 256 D HA -0.113 4.532 4.640 0.009 0.000 0.198 256 D C 2.139 178.432 176.300 -0.011 0.000 0.990 256 D CA 0.646 54.645 54.000 -0.001 0.000 0.839 256 D CB -0.080 40.708 40.800 -0.020 0.000 0.948 256 D HN 0.256 nan 8.370 nan 0.000 0.460 257 R N 0.488 120.976 120.500 -0.020 0.000 2.090 257 R HA 0.059 4.404 4.340 0.009 0.000 0.228 257 R C 2.289 178.602 176.300 0.021 0.000 1.110 257 R CA 0.921 57.004 56.100 -0.028 0.000 0.973 257 R CB -0.117 30.143 30.300 -0.067 0.000 0.869 257 R HN 0.074 nan 8.270 nan 0.000 0.440 258 A N 1.673 124.517 122.820 0.041 0.000 1.855 258 A HA -0.186 4.139 4.320 0.009 0.000 0.215 258 A C 1.615 179.231 177.584 0.053 0.000 1.191 258 A CA 1.612 53.679 52.037 0.050 0.000 0.613 258 A CB -0.417 18.613 19.000 0.049 0.000 0.829 258 A HN 0.159 nan 8.150 nan 0.000 0.442 259 D N -0.281 120.148 120.400 0.050 0.000 2.106 259 D HA -0.181 4.465 4.640 0.009 0.000 0.191 259 D C 1.854 178.205 176.300 0.085 0.000 0.997 259 D CA 1.686 55.723 54.000 0.061 0.000 0.834 259 D CB -0.502 40.325 40.800 0.044 0.000 0.956 259 D HN 0.312 nan 8.370 nan 0.000 0.448 260 L N 1.002 122.263 121.223 0.063 0.000 2.127 260 L HA -0.111 4.234 4.340 0.009 0.000 0.211 260 L C 2.145 179.084 176.870 0.114 0.000 1.089 260 L CA 1.655 56.547 54.840 0.086 0.000 0.757 260 L CB -0.724 41.360 42.059 0.041 0.000 0.899 260 L HN -0.037 nan 8.230 nan 0.000 0.434 261 A N -0.900 121.966 122.820 0.078 0.000 1.968 261 A HA -0.206 4.120 4.320 0.009 0.000 0.217 261 A C 2.434 180.054 177.584 0.059 0.000 1.169 261 A CA 1.626 53.703 52.037 0.065 0.000 0.638 261 A CB -0.495 18.537 19.000 0.053 0.000 0.812 261 A HN 0.498 nan 8.150 nan 0.000 0.446 262 K N -1.567 118.876 120.400 0.071 0.000 2.001 262 K HA -0.197 4.128 4.320 0.009 0.000 0.208 262 K C 1.950 178.578 176.600 0.048 0.000 1.048 262 K CA 1.665 57.985 56.287 0.056 0.000 0.932 262 K CB -0.445 32.097 32.500 0.069 0.000 0.715 262 K HN 0.455 nan 8.250 nan 0.000 0.437 263 Y N 1.726 122.023 120.300 -0.006 0.000 2.114 263 Y HA -0.254 4.301 4.550 0.009 0.000 0.282 263 Y C 1.845 177.724 175.900 -0.035 0.000 1.165 263 Y CA 1.923 60.014 58.100 -0.016 0.000 1.148 263 Y CB -0.224 38.228 38.460 -0.014 0.000 0.972 263 Y HN 0.054 nan 8.280 nan 0.000 0.504 264 I N -0.960 119.617 120.570 0.012 0.000 2.127 264 I HA -0.425 3.750 4.170 0.009 0.000 0.241 264 I C 2.495 178.503 176.117 -0.182 0.000 1.075 264 I CA 1.584 62.826 61.300 -0.096 0.000 1.334 264 I CB -0.757 37.239 38.000 -0.006 0.000 1.040 264 I HN 0.358 nan 8.210 nan 0.000 0.405 265 c N 0.518 119.050 118.600 -0.113 0.000 2.425 265 c HA -0.140 4.435 4.570 0.009 0.000 0.277 265 c C 2.615 176.625 174.090 -0.133 0.000 1.280 265 c CA 0.736 57.004 56.329 -0.102 0.000 1.744 265 c CB -1.132 41.348 42.510 -0.050 0.000 1.989 265 c HN 0.492 nan 8.230 nan 0.000 0.491 266 E N 0.558 120.655 120.200 -0.171 0.000 2.150 266 E HA -0.109 4.246 4.350 0.009 0.000 0.193 266 E C 1.041 177.506 176.600 -0.225 0.000 0.985 266 E CA 0.874 57.167 56.400 -0.178 0.000 0.814 266 E CB -0.179 29.413 29.700 -0.180 0.000 0.752 266 E HN 0.750 nan 8.360 nan 0.000 0.466 267 N N 0.571 119.072 118.700 -0.332 0.000 2.273 267 N HA 0.007 4.753 4.740 0.009 0.000 0.231 267 N C 1.115 176.488 175.510 -0.228 0.000 1.134 267 N CA -0.238 52.631 53.050 -0.301 0.000 0.856 267 N CB 0.421 38.641 38.487 -0.445 0.000 1.068 267 N HN 0.113 nan 8.380 nan 0.000 0.510 268 Q N 1.801 121.485 119.800 -0.194 0.000 2.012 268 Q HA -0.271 4.074 4.340 0.009 0.000 0.211 268 Q C 0.829 176.745 176.000 -0.140 0.000 1.009 268 Q CA 2.042 57.746 55.803 -0.165 0.000 0.866 268 Q CB 0.055 28.722 28.738 -0.118 0.000 0.945 268 Q HN 0.304 nan 8.270 nan 0.000 0.414 269 D N -0.355 119.983 120.400 -0.103 0.000 2.228 269 D HA -0.135 4.510 4.640 0.009 0.000 0.203 269 D C 1.674 177.929 176.300 -0.075 0.000 0.988 269 D CA 1.439 55.394 54.000 -0.076 0.000 0.864 269 D CB -0.254 40.512 40.800 -0.057 0.000 0.928 269 D HN 0.227 nan 8.370 nan 0.000 0.469 270 S N -0.942 114.701 115.700 -0.095 0.000 2.575 270 S HA 0.124 4.599 4.470 0.009 0.000 0.215 270 S C 1.539 176.081 174.600 -0.096 0.000 0.966 270 S CA -0.205 57.949 58.200 -0.076 0.000 0.911 270 S CB 0.103 63.260 63.200 -0.073 0.000 0.780 270 S HN 0.172 nan 8.310 nan 0.000 0.514 271 I N -0.754 119.717 120.570 -0.164 0.000 3.873 271 I HA 0.322 4.497 4.170 0.009 0.000 0.284 271 I C 0.446 176.397 176.117 -0.276 0.000 1.186 271 I CA -0.052 61.080 61.300 -0.280 0.000 1.362 271 I CB 0.915 38.622 38.000 -0.489 0.000 1.432 271 I HN 0.264 nan 8.210 nan 0.000 0.454 272 S N -0.548 115.020 115.700 -0.220 0.000 2.565 272 S HA 0.195 4.671 4.470 0.009 0.000 0.274 272 S C 0.288 174.854 174.600 -0.057 0.000 1.144 272 S CA -0.002 58.148 58.200 -0.083 0.000 0.849 272 S CB 1.284 64.470 63.200 -0.023 0.000 1.103 272 S HN 0.213 nan 8.310 nan 0.000 0.455 273 S N 2.312 118.005 115.700 -0.011 0.000 2.524 273 S HA 0.216 4.692 4.470 0.009 0.000 0.216 273 S C 0.803 175.403 174.600 -0.001 0.000 0.987 273 S CA -0.100 58.093 58.200 -0.013 0.000 0.909 273 S CB -0.262 62.934 63.200 -0.006 0.000 0.781 273 S HN 0.658 nan 8.310 nan 0.000 0.521 274 K N 1.099 121.511 120.400 0.021 0.000 2.469 274 K HA 0.328 4.653 4.320 0.009 0.000 0.201 274 K C 0.255 176.874 176.600 0.033 0.000 1.028 274 K CA 0.029 56.334 56.287 0.031 0.000 1.170 274 K CB -0.089 32.440 32.500 0.047 0.000 0.874 274 K HN 0.429 nan 8.250 nan 0.000 0.507 275 L N 0.180 121.409 121.223 0.010 0.000 2.741 275 L HA 0.086 4.432 4.340 0.009 0.000 0.237 275 L C 2.220 179.085 176.870 -0.009 0.000 1.178 275 L CA -0.138 54.703 54.840 0.001 0.000 0.973 275 L CB -0.379 41.653 42.059 -0.045 0.000 1.255 275 L HN 0.070 nan 8.230 nan 0.000 0.498 276 K N 0.865 121.262 120.400 -0.005 0.000 1.965 276 K HA -0.141 4.184 4.320 0.009 0.000 0.214 276 K C 2.224 178.826 176.600 0.003 0.000 1.046 276 K CA 1.904 58.188 56.287 -0.006 0.000 0.944 276 K CB -1.226 31.272 32.500 -0.004 0.000 0.726 276 K HN 0.378 nan 8.250 nan 0.000 0.441 277 E N 0.391 120.598 120.200 0.011 0.000 2.035 277 E HA -0.256 4.100 4.350 0.009 0.000 0.204 277 E C 2.402 179.015 176.600 0.022 0.000 1.025 277 E CA 1.956 58.366 56.400 0.018 0.000 0.835 277 E CB -1.647 28.066 29.700 0.023 0.000 0.764 277 E HN 0.687 nan 8.360 nan 0.000 0.457 278 c N -0.294 118.320 118.600 0.023 0.000 2.385 278 c HA -0.222 4.354 4.570 0.009 0.000 0.275 278 c C 2.861 176.965 174.090 0.024 0.000 1.199 278 c CA 1.150 57.495 56.329 0.027 0.000 1.782 278 c CB -1.281 41.244 42.510 0.025 0.000 2.068 278 c HN 0.821 nan 8.230 nan 0.000 0.471 279 c N -0.047 118.560 118.600 0.012 0.000 2.522 279 c HA 0.134 4.710 4.570 0.009 0.000 0.271 279 c C 2.561 176.657 174.090 0.009 0.000 1.425 279 c CA 1.217 57.549 56.329 0.005 0.000 1.751 279 c CB -1.686 40.816 42.510 -0.013 0.000 1.775 279 c HN 0.811 nan 8.230 nan 0.000 0.557 280 E N 0.490 120.698 120.200 0.014 0.000 2.481 280 E HA 0.110 4.465 4.350 0.009 0.000 0.198 280 E C 0.602 177.217 176.600 0.025 0.000 1.027 280 E CA 0.063 56.472 56.400 0.016 0.000 0.900 280 E CB -0.031 29.677 29.700 0.014 0.000 0.993 280 E HN 0.662 nan 8.360 nan 0.000 0.482 281 K N 1.490 121.909 120.400 0.031 0.000 2.126 281 K HA 0.311 4.636 4.320 0.009 0.000 0.257 281 K C -2.327 174.298 176.600 0.041 0.000 1.007 281 K CA -1.830 54.481 56.287 0.041 0.000 0.928 281 K CB 1.060 33.593 32.500 0.054 0.000 1.013 281 K HN 0.165 nan 8.250 nan 0.000 0.473 282 P HA -0.067 nan 4.420 nan 0.000 0.269 282 P C 0.814 178.141 177.300 0.044 0.000 1.209 282 P CA -0.158 62.966 63.100 0.040 0.000 0.776 282 P CB 0.652 32.375 31.700 0.038 0.000 0.876 283 L N 3.925 125.171 121.223 0.038 0.000 2.077 283 L HA -0.283 4.063 4.340 0.009 0.000 0.231 283 L C 2.293 179.193 176.870 0.048 0.000 1.100 283 L CA 2.175 57.038 54.840 0.038 0.000 0.819 283 L CB -1.528 40.546 42.059 0.024 0.000 0.913 283 L HN 0.339 nan 8.230 nan 0.000 0.446 284 L N -0.763 120.487 121.223 0.044 0.000 2.189 284 L HA -0.234 4.112 4.340 0.009 0.000 0.214 284 L C 2.274 179.190 176.870 0.076 0.000 1.097 284 L CA 2.150 57.021 54.840 0.051 0.000 0.764 284 L CB -0.520 41.562 42.059 0.038 0.000 0.900 284 L HN 0.535 nan 8.230 nan 0.000 0.436 285 E N -1.981 118.268 120.200 0.082 0.000 2.389 285 E HA -0.050 4.305 4.350 0.009 0.000 0.199 285 E C 1.873 178.536 176.600 0.105 0.000 0.978 285 E CA -0.061 56.404 56.400 0.107 0.000 0.912 285 E CB 0.098 29.868 29.700 0.117 0.000 0.907 285 E HN 0.364 nan 8.360 nan 0.000 0.494 286 K N 1.165 121.612 120.400 0.078 0.000 2.049 286 K HA -0.234 4.091 4.320 0.009 0.000 0.219 286 K C 2.309 178.945 176.600 0.061 0.000 1.056 286 K CA 2.135 58.459 56.287 0.062 0.000 0.946 286 K CB -0.243 32.288 32.500 0.051 0.000 0.723 286 K HN -0.027 nan 8.250 nan 0.000 0.453 287 S N 0.123 115.865 115.700 0.071 0.000 2.365 287 S HA -0.258 4.217 4.470 0.009 0.000 0.221 287 S C 1.884 176.508 174.600 0.039 0.000 1.037 287 S CA 1.848 60.082 58.200 0.057 0.000 1.060 287 S CB -0.717 62.520 63.200 0.062 0.000 0.974 287 S HN 0.424 nan 8.310 nan 0.000 0.427 288 H N 0.545 119.595 119.070 -0.034 0.000 2.321 288 H HA -0.168 4.393 4.556 0.009 0.000 0.295 288 H C 2.498 177.757 175.328 -0.113 0.000 1.102 288 H CA 1.832 57.812 56.048 -0.114 0.000 1.266 288 H CB -0.918 28.719 29.762 -0.208 0.000 1.363 288 H HN 0.455 nan 8.280 nan 0.000 0.492 289 c N -0.002 118.550 118.600 -0.079 0.000 2.413 289 c HA -0.144 4.431 4.570 0.009 0.000 0.278 289 c C 2.880 176.922 174.090 -0.081 0.000 1.224 289 c CA 1.302 57.581 56.329 -0.084 0.000 1.732 289 c CB -1.388 41.133 42.510 0.018 0.000 2.050 289 c HN 0.706 nan 8.230 nan 0.000 0.463 290 I N 1.547 122.106 120.570 -0.018 0.000 2.248 290 I HA -0.228 3.947 4.170 0.009 0.000 0.248 290 I C 2.772 178.904 176.117 0.025 0.000 1.107 290 I CA 1.751 63.071 61.300 0.034 0.000 1.373 290 I CB -0.683 37.359 38.000 0.069 0.000 1.055 290 I HN 0.469 nan 8.210 nan 0.000 0.418 291 A N 0.020 122.816 122.820 -0.040 0.000 2.015 291 A HA -0.170 4.155 4.320 0.009 0.000 0.219 291 A C 2.104 179.651 177.584 -0.062 0.000 1.163 291 A CA 1.412 53.430 52.037 -0.032 0.000 0.646 291 A CB -0.387 18.571 19.000 -0.071 0.000 0.806 291 A HN 0.468 nan 8.150 nan 0.000 0.448 292 E N -0.674 119.444 120.200 -0.136 0.000 2.474 292 E HA 0.158 4.513 4.350 0.009 0.000 0.195 292 E C -0.019 176.547 176.600 -0.056 0.000 1.039 292 E CA -0.388 55.944 56.400 -0.114 0.000 0.881 292 E CB 0.402 29.985 29.700 -0.196 0.000 0.970 292 E HN 0.311 nan 8.360 nan 0.000 0.486 293 V N 2.018 121.915 119.914 -0.028 0.000 2.788 293 V HA -0.097 4.028 4.120 0.009 0.000 0.307 293 V C 0.335 176.419 176.094 -0.017 0.000 1.069 293 V CA 0.550 62.854 62.300 0.006 0.000 1.173 293 V CB 1.029 32.898 31.823 0.077 0.000 0.925 293 V HN 0.181 nan 8.190 nan 0.000 0.492 294 E N 4.606 124.803 120.200 -0.004 0.000 2.371 294 E HA 0.175 4.531 4.350 0.009 0.000 0.257 294 E C -0.140 176.441 176.600 -0.032 0.000 1.134 294 E CA -0.738 55.650 56.400 -0.021 0.000 0.919 294 E CB 0.525 30.223 29.700 -0.004 0.000 1.025 294 E HN 0.834 nan 8.360 nan 0.000 0.438 295 N N 2.556 121.218 118.700 -0.064 0.000 2.492 295 N HA -0.009 4.736 4.740 0.009 0.000 0.262 295 N C -0.513 174.985 175.510 -0.021 0.000 1.202 295 N CA 0.068 53.071 53.050 -0.078 0.000 0.926 295 N CB 0.546 38.968 38.487 -0.108 0.000 1.078 295 N HN 0.464 nan 8.380 nan 0.000 0.454 296 D N 0.654 121.064 120.400 0.017 0.000 2.398 296 D HA 0.096 4.741 4.640 0.009 0.000 0.247 296 D C -0.268 176.026 176.300 -0.009 0.000 1.227 296 D CA -0.069 53.950 54.000 0.032 0.000 0.980 296 D CB 0.766 41.615 40.800 0.082 0.000 1.106 296 D HN 0.332 nan 8.370 nan 0.000 0.493 297 E N 0.225 120.417 120.200 -0.013 0.000 2.277 297 E HA 0.260 4.616 4.350 0.009 0.000 0.274 297 E C -0.120 176.455 176.600 -0.043 0.000 1.022 297 E CA -0.532 55.846 56.400 -0.036 0.000 0.853 297 E CB 1.322 31.003 29.700 -0.032 0.000 1.086 297 E HN 0.425 nan 8.360 nan 0.000 0.397 298 M N 0.690 120.248 119.600 -0.071 0.000 2.242 298 M HA 0.272 4.758 4.480 0.009 0.000 0.344 298 M C -1.944 174.313 176.300 -0.072 0.000 1.140 298 M CA -1.575 53.674 55.300 -0.085 0.000 1.160 298 M CB 0.149 32.667 32.600 -0.136 0.000 1.491 298 M HN 0.101 nan 8.290 nan 0.000 0.459 299 P HA -0.266 nan 4.420 nan 0.000 0.219 299 P C 0.974 178.242 177.300 -0.053 0.000 1.151 299 P CA 2.978 66.049 63.100 -0.049 0.000 0.850 299 P CB -0.019 31.654 31.700 -0.044 0.000 0.784 300 A N -2.418 120.358 122.820 -0.073 0.000 4.320 300 A HA -0.362 3.963 4.320 0.009 0.000 0.253 300 A C 1.425 178.974 177.584 -0.058 0.000 0.699 300 A CA 2.323 54.318 52.037 -0.069 0.000 1.188 300 A CB -2.678 16.289 19.000 -0.054 0.000 1.126 300 A HN 0.428 nan 8.150 nan 0.000 0.699 301 D N -0.014 120.358 120.400 -0.048 0.000 2.561 301 D HA 0.594 5.240 4.640 0.009 0.000 0.232 301 D C 0.207 176.484 176.300 -0.039 0.000 1.198 301 D CA 0.458 54.436 54.000 -0.036 0.000 0.826 301 D CB -0.348 40.438 40.800 -0.024 0.000 0.992 301 D HN 0.699 nan 8.370 nan 0.000 0.490 302 L N 0.304 121.492 121.223 -0.059 0.000 2.326 302 L HA 0.406 4.752 4.340 0.009 0.000 0.278 302 L C -1.256 175.581 176.870 -0.056 0.000 1.092 302 L CA -1.525 53.276 54.840 -0.065 0.000 0.810 302 L CB 1.278 43.272 42.059 -0.109 0.000 1.153 302 L HN 0.157 nan 8.230 nan 0.000 0.439 303 P HA 0.017 nan 4.420 nan 0.000 0.327 303 P C -0.745 176.541 177.300 -0.023 0.000 1.414 303 P CA -0.292 62.798 63.100 -0.017 0.000 0.823 303 P CB 0.307 32.010 31.700 0.005 0.000 1.899 304 S N -1.783 113.922 115.700 0.008 0.000 2.557 304 S HA 0.303 4.778 4.470 0.009 0.000 0.291 304 S C 0.906 175.562 174.600 0.092 0.000 1.116 304 S CA -0.718 57.496 58.200 0.024 0.000 0.992 304 S CB 0.180 63.398 63.200 0.029 0.000 1.028 304 S HN 0.271 nan 8.310 nan 0.000 0.484 305 L N 3.759 125.053 121.223 0.118 0.000 2.013 305 L HA -0.143 4.202 4.340 0.009 0.000 0.212 305 L C 2.924 180.048 176.870 0.422 0.000 1.073 305 L CA 1.959 56.971 54.840 0.286 0.000 0.753 305 L CB -0.849 41.315 42.059 0.174 0.000 0.890 305 L HN 0.883 nan 8.230 nan 0.000 0.432 306 A N -0.163 122.794 122.820 0.229 0.000 2.084 306 A HA -0.223 4.102 4.320 0.009 0.000 0.221 306 A C 2.478 180.069 177.584 0.010 0.000 1.161 306 A CA 1.817 53.788 52.037 -0.111 0.000 0.653 306 A CB -0.611 18.213 19.000 -0.293 0.000 0.802 306 A HN 0.479 nan 8.150 nan 0.000 0.457 307 A N 0.064 122.924 122.820 0.067 0.000 1.835 307 A HA -0.181 4.145 4.320 0.009 0.000 0.215 307 A C 1.802 179.397 177.584 0.018 0.000 1.199 307 A CA 1.672 53.731 52.037 0.036 0.000 0.615 307 A CB -0.546 18.473 19.000 0.032 0.000 0.838 307 A HN 0.499 nan 8.150 nan 0.000 0.444 308 D N -1.703 118.686 120.400 -0.018 0.000 2.323 308 D HA 0.038 4.683 4.640 0.009 0.000 0.209 308 D C 0.887 176.915 176.300 -0.454 0.000 0.973 308 D CA 0.848 54.688 54.000 -0.266 0.000 0.874 308 D CB -0.014 40.508 40.800 -0.465 0.000 0.930 308 D HN 0.519 nan 8.370 nan 0.000 0.521 309 F N -0.486 119.567 119.950 0.171 0.000 2.724 309 F HA 0.090 4.623 4.527 0.009 0.000 0.306 309 F C 1.857 177.761 175.800 0.173 0.000 1.100 309 F CA -0.051 58.092 58.000 0.237 0.000 1.255 309 F CB 0.674 39.824 39.000 0.249 0.000 1.072 309 F HN -0.213 nan 8.300 nan 0.000 0.589 310 V N -1.498 118.536 119.914 0.199 0.000 3.103 310 V HA 0.045 4.171 4.120 0.009 0.000 0.229 310 V C 1.663 177.890 176.094 0.223 0.000 1.304 310 V CA 0.416 62.822 62.300 0.176 0.000 1.298 310 V CB 0.178 31.938 31.823 -0.105 0.000 1.093 310 V HN 0.036 nan 8.190 nan 0.000 0.489 311 E N 0.600 120.855 120.200 0.092 0.000 2.158 311 E HA 0.010 4.365 4.350 0.009 0.000 0.191 311 E C 1.177 177.825 176.600 0.081 0.000 0.982 311 E CA 0.602 57.042 56.400 0.066 0.000 0.823 311 E CB 0.110 29.819 29.700 0.016 0.000 0.766 311 E HN 0.383 nan 8.360 nan 0.000 0.468 312 S N -0.006 115.740 115.700 0.076 0.000 2.558 312 S HA 0.071 4.547 4.470 0.009 0.000 0.288 312 S C 1.036 175.697 174.600 0.101 0.000 1.318 312 S CA 0.641 58.876 58.200 0.059 0.000 1.056 312 S CB 1.035 64.252 63.200 0.028 0.000 0.853 312 S HN 0.290 nan 8.310 nan 0.000 0.505 313 K N 2.066 122.505 120.400 0.066 0.000 2.314 313 K HA 0.055 4.380 4.320 0.009 0.000 0.198 313 K C 0.589 177.229 176.600 0.067 0.000 1.045 313 K CA 1.118 57.447 56.287 0.070 0.000 0.988 313 K CB -0.337 32.182 32.500 0.032 0.000 0.783 313 K HN 0.907 nan 8.250 nan 0.000 0.484 314 D N -0.027 120.396 120.400 0.038 0.000 3.058 314 D HA 0.101 4.746 4.640 0.009 0.000 0.272 314 D C 0.692 176.975 176.300 -0.029 0.000 1.350 314 D CA -0.306 53.699 54.000 0.007 0.000 0.863 314 D CB 0.437 41.232 40.800 -0.008 0.000 1.064 314 D HN -0.009 nan 8.370 nan 0.000 0.488 315 V N -0.262 119.654 119.914 0.002 0.000 2.535 315 V HA -0.161 3.965 4.120 0.009 0.000 0.246 315 V C 1.954 177.915 176.094 -0.221 0.000 1.045 315 V CA 1.150 63.405 62.300 -0.076 0.000 1.058 315 V CB -0.001 31.835 31.823 0.021 0.000 0.689 315 V HN 0.516 nan 8.190 nan 0.000 0.461 316 c N 0.396 118.953 118.600 -0.072 0.000 2.446 316 c HA 0.026 4.602 4.570 0.009 0.000 0.279 316 c C 3.045 177.099 174.090 -0.061 0.000 1.366 316 c CA 1.123 57.438 56.329 -0.024 0.000 1.763 316 c CB -1.122 41.424 42.510 0.061 0.000 1.929 316 c HN 0.686 nan 8.230 nan 0.000 0.509 317 K N 0.957 121.308 120.400 -0.082 0.000 2.148 317 K HA -0.133 4.192 4.320 0.009 0.000 0.204 317 K C 1.416 177.927 176.600 -0.148 0.000 1.050 317 K CA 1.944 58.180 56.287 -0.084 0.000 0.942 317 K CB -1.093 31.374 32.500 -0.055 0.000 0.724 317 K HN 0.754 nan 8.250 nan 0.000 0.446 318 N N -1.454 117.087 118.700 -0.264 0.000 2.376 318 N HA 0.008 4.754 4.740 0.009 0.000 0.177 318 N C 1.667 176.863 175.510 -0.523 0.000 1.024 318 N CA 0.782 53.610 53.050 -0.370 0.000 0.893 318 N CB -0.067 38.154 38.487 -0.443 0.000 0.980 318 N HN 0.548 nan 8.380 nan 0.000 0.439 319 Y N 1.237 121.078 120.300 -0.766 0.000 2.286 319 Y HA 0.166 4.723 4.550 0.011 0.000 0.293 319 Y C 2.110 177.895 175.900 -0.192 0.000 1.124 319 Y CA 0.831 58.615 58.100 -0.527 0.000 1.178 319 Y CB -0.313 37.888 38.460 -0.432 0.000 1.010 319 Y HN -0.007 nan 8.280 nan 0.000 0.536 320 A N 0.110 122.764 122.820 -0.277 0.000 1.968 320 A HA -0.130 4.196 4.320 0.009 0.000 0.217 320 A C 2.140 179.604 177.584 -0.199 0.000 1.169 320 A CA 1.414 53.287 52.037 -0.274 0.000 0.638 320 A CB -0.774 18.148 19.000 -0.131 0.000 0.812 320 A HN 0.601 nan 8.150 nan 0.000 0.446 321 E N -0.269 119.843 120.200 -0.147 0.000 2.153 321 E HA 0.059 4.414 4.350 0.009 0.000 0.194 321 E C 0.394 176.956 176.600 -0.063 0.000 0.988 321 E CA 1.151 57.500 56.400 -0.085 0.000 0.811 321 E CB -0.094 29.571 29.700 -0.059 0.000 0.746 321 E HN 0.519 nan 8.360 nan 0.000 0.466 322 A N 0.049 122.826 122.820 -0.072 0.000 2.770 322 A HA 0.199 4.524 4.320 0.009 0.000 0.295 322 A C 0.141 177.735 177.584 0.016 0.000 1.256 322 A CA -0.611 51.421 52.037 -0.008 0.000 0.870 322 A CB 0.418 19.458 19.000 0.067 0.000 1.451 322 A HN 0.075 nan 8.150 nan 0.000 0.505 323 K N 0.356 120.681 120.400 -0.125 0.000 2.020 323 K HA -0.193 4.133 4.320 0.009 0.000 0.212 323 K C 0.875 177.589 176.600 0.191 0.000 1.050 323 K CA 2.078 58.283 56.287 -0.137 0.000 0.929 323 K CB 0.013 32.288 32.500 -0.374 0.000 0.714 323 K HN 0.653 nan 8.250 nan 0.000 0.443 324 D N 0.503 120.991 120.400 0.146 0.000 2.117 324 D HA -0.122 4.523 4.640 0.009 0.000 0.197 324 D C 2.021 178.475 176.300 0.257 0.000 0.987 324 D CA 0.916 55.035 54.000 0.199 0.000 0.829 324 D CB -0.289 40.601 40.800 0.150 0.000 0.961 324 D HN -0.057 nan 8.370 nan 0.000 0.460 325 V N 0.815 120.884 119.914 0.257 0.000 2.343 325 V HA -0.231 3.894 4.120 0.009 0.000 0.247 325 V C 2.156 178.428 176.094 0.298 0.000 1.051 325 V CA 1.210 63.697 62.300 0.311 0.000 1.036 325 V CB -0.538 31.457 31.823 0.286 0.000 0.654 325 V HN 0.071 nan 8.190 nan 0.000 0.451 326 F N 0.375 120.443 119.950 0.197 0.000 2.075 326 F HA -0.146 4.386 4.527 0.007 0.000 0.297 326 F C 2.096 178.103 175.800 0.345 0.000 1.113 326 F CA 1.635 59.790 58.000 0.258 0.000 1.218 326 F CB -0.399 38.795 39.000 0.323 0.000 0.984 326 F HN -0.004 nan 8.300 nan 0.000 0.472 327 L N -0.255 121.210 121.223 0.403 0.000 2.079 327 L HA -0.179 4.167 4.340 0.009 0.000 0.210 327 L C 2.726 179.747 176.870 0.252 0.000 1.081 327 L CA 1.372 56.400 54.840 0.314 0.000 0.752 327 L CB -1.403 40.850 42.059 0.322 0.000 0.896 327 L HN 0.347 nan 8.230 nan 0.000 0.433 328 G N -0.602 108.342 108.800 0.240 0.000 2.422 328 G HA2 -0.258 3.707 3.960 0.009 0.000 0.218 328 G HA3 -0.258 3.707 3.960 0.009 0.000 0.218 328 G C 1.621 176.611 174.900 0.151 0.000 1.146 328 G CA 0.635 45.895 45.100 0.266 0.000 0.769 328 G HN 0.200 nan 8.290 nan 0.000 0.547 329 M N -0.579 118.944 119.600 -0.127 0.000 2.117 329 M HA 0.030 4.515 4.480 0.009 0.000 0.262 329 M C 2.339 178.591 176.300 -0.079 0.000 1.065 329 M CA 1.101 56.201 55.300 -0.333 0.000 1.114 329 M CB -0.499 31.919 32.600 -0.305 0.000 1.361 329 M HN 0.245 nan 8.290 nan 0.000 0.408 330 F N 1.716 121.481 119.950 -0.308 0.000 2.043 330 F HA -0.261 4.271 4.527 0.007 0.000 0.297 330 F C 2.053 177.656 175.800 -0.328 0.000 1.121 330 F CA 1.770 59.393 58.000 -0.629 0.000 1.199 330 F CB -0.642 38.093 39.000 -0.443 0.000 0.968 330 F HN -0.047 nan 8.300 nan 0.000 0.478 331 L N -0.970 120.195 121.223 -0.096 0.000 1.990 331 L HA -0.311 4.035 4.340 0.009 0.000 0.213 331 L C 2.517 179.329 176.870 -0.096 0.000 1.072 331 L CA 2.087 56.852 54.840 -0.126 0.000 0.755 331 L CB -1.082 40.995 42.059 0.030 0.000 0.889 331 L HN 0.373 nan 8.230 nan 0.000 0.432 332 Y N 0.816 121.068 120.300 -0.080 0.000 2.114 332 Y HA -0.303 4.252 4.550 0.009 0.000 0.282 332 Y C 2.563 178.393 175.900 -0.117 0.000 1.165 332 Y CA 1.833 59.924 58.100 -0.015 0.000 1.148 332 Y CB -0.206 38.364 38.460 0.184 0.000 0.972 332 Y HN 0.144 nan 8.280 nan 0.000 0.504 333 E N -0.482 119.510 120.200 -0.347 0.000 2.031 333 E HA -0.244 4.111 4.350 0.009 0.000 0.193 333 E C 2.158 178.447 176.600 -0.518 0.000 0.994 333 E CA 1.673 57.774 56.400 -0.498 0.000 0.800 333 E CB -1.028 28.437 29.700 -0.392 0.000 0.752 333 E HN 0.633 nan 8.360 nan 0.000 0.447 334 Y N 0.836 120.738 120.300 -0.663 0.000 2.242 334 Y HA -0.110 4.447 4.550 0.011 0.000 0.291 334 Y C 2.252 177.920 175.900 -0.387 0.000 1.137 334 Y CA 1.181 58.927 58.100 -0.591 0.000 1.181 334 Y CB -0.400 37.529 38.460 -0.885 0.000 0.989 334 Y HN 0.033 nan 8.280 nan 0.000 0.527 335 A N 0.732 123.456 122.820 -0.160 0.000 1.930 335 A HA -0.184 4.142 4.320 0.009 0.000 0.217 335 A C 2.117 179.575 177.584 -0.210 0.000 1.175 335 A CA 1.659 53.607 52.037 -0.148 0.000 0.627 335 A CB -0.632 18.276 19.000 -0.153 0.000 0.815 335 A HN 0.576 nan 8.150 nan 0.000 0.443 336 R N -1.031 119.289 120.500 -0.299 0.000 2.313 336 R HA 0.170 4.516 4.340 0.009 0.000 0.199 336 R C 1.286 177.383 176.300 -0.339 0.000 0.958 336 R CA 0.689 56.606 56.100 -0.306 0.000 1.047 336 R CB -0.172 29.916 30.300 -0.353 0.000 0.955 336 R HN 0.379 nan 8.270 nan 0.000 0.481 337 R N -0.321 119.926 120.500 -0.421 0.000 2.365 337 R HA 0.183 4.529 4.340 0.009 0.000 0.223 337 R C -0.227 175.563 176.300 -0.850 0.000 0.899 337 R CA 0.012 55.758 56.100 -0.590 0.000 1.059 337 R CB 0.615 30.505 30.300 -0.683 0.000 1.086 337 R HN 0.298 nan 8.270 nan 0.000 0.522 338 H N -0.213 118.627 119.070 -0.384 0.000 2.488 338 H HA 0.196 4.759 4.556 0.012 0.000 0.237 338 H C -2.233 172.919 175.328 -0.294 0.000 1.395 338 H CA -1.906 53.867 56.048 -0.458 0.000 1.491 338 H CB 1.689 30.939 29.762 -0.853 0.000 1.567 338 H HN -0.064 nan 8.280 nan 0.000 0.508 339 P HA -0.083 nan 4.420 nan 0.000 0.229 339 P C 1.208 178.482 177.300 -0.043 0.000 1.160 339 P CA 0.777 63.811 63.100 -0.110 0.000 0.777 339 P CB 0.391 32.020 31.700 -0.119 0.000 0.814 340 D N -2.624 117.772 120.400 -0.006 0.000 2.349 340 D HA -0.093 4.552 4.640 0.009 0.000 0.224 340 D C 0.176 176.621 176.300 0.242 0.000 1.029 340 D CA 0.261 54.310 54.000 0.082 0.000 0.879 340 D CB -0.523 40.332 40.800 0.091 0.000 0.906 340 D HN 0.098 nan 8.370 nan 0.000 0.528 341 Y N 1.728 122.006 120.300 -0.037 0.000 2.376 341 Y HA 0.339 4.897 4.550 0.013 0.000 0.325 341 Y C 1.155 176.997 175.900 -0.097 0.000 1.199 341 Y CA -2.425 55.619 58.100 -0.093 0.000 1.206 341 Y CB 1.359 39.731 38.460 -0.146 0.000 1.229 341 Y HN -0.125 nan 8.280 nan 0.000 0.480 342 S N -0.118 115.589 115.700 0.011 0.000 2.601 342 S HA 0.261 4.736 4.470 0.009 0.000 0.271 342 S C 0.955 175.525 174.600 -0.050 0.000 1.305 342 S CA -0.746 57.441 58.200 -0.023 0.000 1.022 342 S CB 1.153 64.326 63.200 -0.045 0.000 0.940 342 S HN 0.400 nan 8.310 nan 0.000 0.525 343 V N 2.100 121.977 119.914 -0.062 0.000 2.332 343 V HA -0.205 3.920 4.120 0.009 0.000 0.248 343 V C 2.612 178.637 176.094 -0.114 0.000 1.055 343 V CA 2.094 64.303 62.300 -0.151 0.000 1.038 343 V CB -1.297 30.343 31.823 -0.305 0.000 0.651 343 V HN 0.901 nan 8.190 nan 0.000 0.450 344 V N -1.097 118.792 119.914 -0.042 0.000 2.392 344 V HA -0.241 3.885 4.120 0.009 0.000 0.249 344 V C 2.384 178.407 176.094 -0.120 0.000 1.059 344 V CA 2.086 64.356 62.300 -0.050 0.000 1.051 344 V CB -1.069 30.738 31.823 -0.026 0.000 0.658 344 V HN 0.472 nan 8.190 nan 0.000 0.455 345 L N 0.218 121.346 121.223 -0.159 0.000 2.012 345 L HA -0.098 4.247 4.340 0.009 0.000 0.210 345 L C 2.351 179.043 176.870 -0.297 0.000 1.073 345 L CA 1.947 56.633 54.840 -0.258 0.000 0.748 345 L CB -0.723 41.113 42.059 -0.372 0.000 0.891 345 L HN 0.273 nan 8.230 nan 0.000 0.431 346 L N -1.222 119.856 121.223 -0.241 0.000 2.079 346 L HA -0.256 4.089 4.340 0.009 0.000 0.210 346 L C 2.553 179.270 176.870 -0.256 0.000 1.081 346 L CA 1.261 55.929 54.840 -0.287 0.000 0.752 346 L CB -0.534 41.405 42.059 -0.200 0.000 0.896 346 L HN 0.339 nan 8.230 nan 0.000 0.433 347 L N -0.883 120.237 121.223 -0.173 0.000 2.056 347 L HA -0.212 4.134 4.340 0.009 0.000 0.207 347 L C 2.782 179.583 176.870 -0.114 0.000 1.078 347 L CA 1.183 55.958 54.840 -0.109 0.000 0.749 347 L CB -0.449 41.570 42.059 -0.066 0.000 0.901 347 L HN 0.215 nan 8.230 nan 0.000 0.433 348 R N -0.071 120.339 120.500 -0.150 0.000 2.120 348 R HA -0.143 4.203 4.340 0.009 0.000 0.234 348 R C 2.243 178.433 176.300 -0.183 0.000 1.123 348 R CA 1.161 57.174 56.100 -0.144 0.000 0.975 348 R CB -0.110 30.093 30.300 -0.162 0.000 0.866 348 R HN 0.344 nan 8.270 nan 0.000 0.446 349 L N -0.864 120.163 121.223 -0.328 0.000 2.049 349 L HA -0.036 4.309 4.340 0.009 0.000 0.203 349 L C 2.629 179.384 176.870 -0.192 0.000 1.074 349 L CA 1.048 55.569 54.840 -0.532 0.000 0.749 349 L CB -0.618 40.791 42.059 -1.084 0.000 0.907 349 L HN 0.199 nan 8.230 nan 0.000 0.439 350 A N 0.487 123.286 122.820 -0.035 0.000 1.908 350 A HA -0.283 4.042 4.320 0.009 0.000 0.218 350 A C 2.298 179.938 177.584 0.092 0.000 1.181 350 A CA 2.216 54.362 52.037 0.182 0.000 0.627 350 A CB -0.459 18.650 19.000 0.182 0.000 0.818 350 A HN 0.249 nan 8.150 nan 0.000 0.445 351 K N -0.400 120.020 120.400 0.034 0.000 2.026 351 K HA -0.096 4.229 4.320 0.009 0.000 0.208 351 K C 1.944 178.570 176.600 0.044 0.000 1.048 351 K CA 2.392 58.697 56.287 0.031 0.000 0.929 351 K CB -1.012 31.490 32.500 0.003 0.000 0.713 351 K HN 0.387 nan 8.250 nan 0.000 0.439 352 T N -0.049 114.546 114.554 0.068 0.000 2.821 352 T HA -0.124 4.232 4.350 0.009 0.000 0.267 352 T C 1.347 176.159 174.700 0.186 0.000 1.046 352 T CA 1.355 63.535 62.100 0.134 0.000 1.139 352 T CB -0.501 68.490 68.868 0.205 0.000 0.871 352 T HN 0.293 nan 8.240 nan 0.000 0.454 353 Y N 1.991 122.316 120.300 0.043 0.000 2.200 353 Y HA -0.063 4.490 4.550 0.005 0.000 0.290 353 Y C 2.446 178.234 175.900 -0.187 0.000 1.137 353 Y CA 1.395 59.431 58.100 -0.107 0.000 1.163 353 Y CB -0.347 37.797 38.460 -0.526 0.000 0.988 353 Y HN 0.288 nan 8.280 nan 0.000 0.518 354 E N -0.967 119.133 120.200 -0.167 0.000 2.051 354 E HA -0.202 4.153 4.350 0.009 0.000 0.192 354 E C 1.909 178.420 176.600 -0.148 0.000 0.991 354 E CA 1.909 58.189 56.400 -0.199 0.000 0.799 354 E CB -0.235 29.459 29.700 -0.010 0.000 0.748 354 E HN 0.417 nan 8.360 nan 0.000 0.449 355 T N 0.106 114.626 114.554 -0.057 0.000 2.881 355 T HA -0.108 4.247 4.350 0.009 0.000 0.270 355 T C 1.681 176.352 174.700 -0.049 0.000 1.068 355 T CA 1.596 63.682 62.100 -0.024 0.000 1.131 355 T CB -0.241 68.635 68.868 0.012 0.000 0.871 355 T HN 0.253 nan 8.240 nan 0.000 0.479 356 T N 2.079 116.577 114.554 -0.094 0.000 2.735 356 T HA 0.144 4.500 4.350 0.009 0.000 0.256 356 T C 1.990 176.593 174.700 -0.161 0.000 1.042 356 T CA 0.591 62.640 62.100 -0.085 0.000 1.147 356 T CB -0.409 68.433 68.868 -0.044 0.000 0.865 356 T HN 0.224 nan 8.240 nan 0.000 0.421 357 L N 1.153 122.132 121.223 -0.406 0.000 2.089 357 L HA -0.174 4.171 4.340 0.009 0.000 0.213 357 L C 2.871 179.624 176.870 -0.196 0.000 1.079 357 L CA 1.330 55.873 54.840 -0.495 0.000 0.758 357 L CB -0.611 40.761 42.059 -1.144 0.000 0.891 357 L HN 0.279 nan 8.230 nan 0.000 0.433 358 E N 0.572 120.711 120.200 -0.102 0.000 2.047 358 E HA -0.187 4.169 4.350 0.009 0.000 0.191 358 E C 2.135 178.755 176.600 0.032 0.000 0.987 358 E CA 1.791 58.216 56.400 0.042 0.000 0.799 358 E CB -0.112 29.620 29.700 0.053 0.000 0.752 358 E HN 0.473 nan 8.360 nan 0.000 0.449 359 K N 0.024 120.430 120.400 0.010 0.000 2.551 359 K HA 0.159 4.485 4.320 0.009 0.000 0.204 359 K C 1.507 178.125 176.600 0.030 0.000 1.033 359 K CA 0.383 56.682 56.287 0.021 0.000 1.187 359 K CB -0.935 31.575 32.500 0.017 0.000 0.900 359 K HN 0.131 nan 8.250 nan 0.000 0.499 360 c N -2.673 115.952 118.600 0.042 0.000 3.264 360 c HA 0.108 4.684 4.570 0.009 0.000 0.555 360 c C 2.134 176.280 174.090 0.094 0.000 1.349 360 c CA 0.157 56.534 56.329 0.079 0.000 2.522 360 c CB 0.041 42.650 42.510 0.164 0.000 3.588 360 c HN 0.738 nan 8.230 nan 0.000 0.547 361 c N 1.971 120.624 118.600 0.088 0.000 2.525 361 c HA 0.311 4.886 4.570 0.009 0.000 0.279 361 c C 1.757 175.886 174.090 0.066 0.000 1.437 361 c CA 0.950 57.336 56.329 0.095 0.000 1.704 361 c CB -2.052 40.525 42.510 0.112 0.000 1.672 361 c HN 0.665 nan 8.230 nan 0.000 0.582 362 A N -0.197 122.653 122.820 0.051 0.000 2.855 362 A HA 0.752 5.077 4.320 0.009 0.000 0.301 362 A C 0.321 177.919 177.584 0.023 0.000 1.076 362 A CA 0.302 52.359 52.037 0.034 0.000 1.004 362 A CB -0.199 18.821 19.000 0.033 0.000 1.152 362 A HN 0.457 nan 8.150 nan 0.000 0.531 363 A N -1.147 121.685 122.820 0.020 0.000 2.532 363 A HA 0.827 5.153 4.320 0.009 0.000 0.290 363 A C 1.094 178.677 177.584 -0.001 0.000 1.143 363 A CA 0.071 52.112 52.037 0.006 0.000 0.728 363 A CB 0.251 19.251 19.000 0.001 0.000 1.317 363 A HN 1.237 nan 8.150 nan 0.000 0.414 364 A N 0.135 122.950 122.820 -0.009 0.000 1.836 364 A HA -0.018 4.307 4.320 0.009 0.000 0.215 364 A C 0.828 178.399 177.584 -0.022 0.000 1.214 364 A CA 2.364 54.393 52.037 -0.013 0.000 0.636 364 A CB -0.775 18.216 19.000 -0.016 0.000 0.847 364 A HN 0.886 nan 8.150 nan 0.000 0.451 365 D N -1.261 119.117 120.400 -0.037 0.000 2.412 365 D HA 0.459 5.105 4.640 0.009 0.000 0.224 365 D C -1.939 174.306 176.300 -0.092 0.000 1.093 365 D CA -1.876 52.089 54.000 -0.059 0.000 0.850 365 D CB 1.263 42.023 40.800 -0.066 0.000 1.046 365 D HN -0.003 nan 8.370 nan 0.000 0.507 366 P HA -0.060 nan 4.420 nan 0.000 0.214 366 P C 1.446 178.464 177.300 -0.470 0.000 1.162 366 P CA 1.592 64.620 63.100 -0.120 0.000 0.874 366 P CB -0.047 31.679 31.700 0.043 0.000 0.784 367 H N -0.945 117.875 119.070 -0.416 0.000 2.538 367 H HA -0.006 4.555 4.556 0.009 0.000 0.294 367 H C 1.659 176.663 175.328 -0.540 0.000 1.083 367 H CA 1.989 57.695 56.048 -0.570 0.000 1.233 367 H CB -1.364 28.271 29.762 -0.212 0.000 1.360 367 H HN 0.383 nan 8.280 nan 0.000 0.571 368 E N -1.466 118.500 120.200 -0.389 0.000 2.562 368 E HA 0.275 4.630 4.350 0.009 0.000 0.214 368 E C 1.970 178.441 176.600 -0.216 0.000 0.979 368 E CA 0.597 56.846 56.400 -0.251 0.000 1.002 368 E CB -0.967 28.645 29.700 -0.147 0.000 1.048 368 E HN 0.818 nan 8.360 nan 0.000 0.488 369 c N 0.031 118.471 118.600 -0.266 0.000 2.522 369 c HA 0.097 4.672 4.570 0.009 0.000 0.280 369 c C 2.380 176.439 174.090 -0.051 0.000 1.303 369 c CA 1.568 57.823 56.329 -0.123 0.000 1.709 369 c CB -0.903 41.567 42.510 -0.066 0.000 2.071 369 c HN 0.828 nan 8.230 nan 0.000 0.492 370 Y N 0.754 121.046 120.300 -0.014 0.000 2.462 370 Y HA 0.552 5.106 4.550 0.006 0.000 0.261 370 Y C 1.993 177.893 175.900 0.000 0.000 1.146 370 Y CA 0.260 58.357 58.100 -0.005 0.000 1.283 370 Y CB -1.487 36.969 38.460 -0.006 0.000 1.090 370 Y HN 0.163 nan 8.280 nan 0.000 0.526 371 A N 1.539 124.346 122.820 -0.022 0.000 2.148 371 A HA -0.169 4.157 4.320 0.009 0.000 0.222 371 A C 2.089 179.690 177.584 0.027 0.000 1.161 371 A CA 2.258 54.301 52.037 0.011 0.000 0.662 371 A CB -0.994 17.940 19.000 -0.109 0.000 0.799 371 A HN 0.545 nan 8.150 nan 0.000 0.466 372 K N -0.807 119.615 120.400 0.038 0.000 2.399 372 K HA 0.586 4.911 4.320 0.009 0.000 0.204 372 K C 1.365 177.980 176.600 0.025 0.000 1.023 372 K CA 0.544 56.843 56.287 0.021 0.000 1.127 372 K CB -0.953 31.553 32.500 0.011 0.000 0.856 372 K HN 0.230 nan 8.250 nan 0.000 0.514 373 V N 0.431 120.381 119.914 0.059 0.000 2.231 373 V HA -0.272 3.853 4.120 0.009 0.000 0.250 373 V C 2.158 178.082 176.094 -0.283 0.000 1.058 373 V CA 2.232 64.520 62.300 -0.020 0.000 1.022 373 V CB -0.778 31.128 31.823 0.138 0.000 0.640 373 V HN 0.643 nan 8.190 nan 0.000 0.445 374 F N 0.366 119.992 119.950 -0.541 0.000 2.225 374 F HA -0.195 4.335 4.527 0.006 0.000 0.302 374 F C 2.315 177.949 175.800 -0.277 0.000 1.068 374 F CA 1.292 58.943 58.000 -0.582 0.000 1.327 374 F CB -0.977 37.945 39.000 -0.131 0.000 1.043 374 F HN 0.290 nan 8.300 nan 0.000 0.506 375 D N -0.105 120.309 120.400 0.024 0.000 2.264 375 D HA -0.120 4.525 4.640 0.009 0.000 0.208 375 D C 1.714 178.032 176.300 0.030 0.000 0.966 375 D CA 0.835 54.861 54.000 0.044 0.000 0.864 375 D CB -0.100 40.721 40.800 0.035 0.000 0.933 375 D HN 0.466 nan 8.370 nan 0.000 0.499 376 E N -0.719 119.464 120.200 -0.028 0.000 2.474 376 E HA -0.015 4.341 4.350 0.009 0.000 0.194 376 E C 1.253 177.974 176.600 0.202 0.000 1.041 376 E CA -0.106 56.325 56.400 0.051 0.000 0.874 376 E CB 0.235 29.960 29.700 0.042 0.000 0.914 376 E HN 0.193 nan 8.360 nan 0.000 0.498 377 F N 1.533 121.504 119.950 0.036 0.000 2.219 377 F HA 0.025 4.553 4.527 0.001 0.000 0.294 377 F C 2.261 178.038 175.800 -0.038 0.000 1.086 377 F CA 0.476 58.454 58.000 -0.036 0.000 1.330 377 F CB -0.706 38.246 39.000 -0.080 0.000 1.047 377 F HN -0.084 nan 8.300 nan 0.000 0.495 378 K N 1.111 121.632 120.400 0.202 0.000 2.030 378 K HA -0.227 4.098 4.320 0.009 0.000 0.222 378 K C -0.698 175.934 176.600 0.053 0.000 1.056 378 K CA 2.521 58.874 56.287 0.111 0.000 0.957 378 K CB -1.393 31.164 32.500 0.094 0.000 0.727 378 K HN 0.118 nan 8.250 nan 0.000 0.452 379 P HA -0.145 nan 4.420 nan 0.000 0.220 379 P C 1.492 178.784 177.300 -0.014 0.000 1.148 379 P CA 1.289 64.399 63.100 0.018 0.000 0.803 379 P CB -0.019 31.696 31.700 0.026 0.000 0.782 380 L N -0.900 120.313 121.223 -0.017 0.000 2.109 380 L HA -0.079 4.266 4.340 0.009 0.000 0.207 380 L C 2.724 179.496 176.870 -0.163 0.000 1.086 380 L CA 0.984 55.776 54.840 -0.081 0.000 0.760 380 L CB -0.827 41.177 42.059 -0.092 0.000 0.910 380 L HN -0.167 nan 8.230 nan 0.000 0.437 381 V N -0.015 119.791 119.914 -0.180 0.000 2.358 381 V HA -0.245 3.881 4.120 0.009 0.000 0.246 381 V C 2.259 178.231 176.094 -0.203 0.000 1.047 381 V CA 1.723 63.846 62.300 -0.296 0.000 1.035 381 V CB -0.378 31.310 31.823 -0.225 0.000 0.658 381 V HN 0.463 nan 8.190 nan 0.000 0.452 382 E N -0.557 119.583 120.200 -0.100 0.000 2.208 382 E HA -0.184 4.171 4.350 0.009 0.000 0.193 382 E C 2.212 178.777 176.600 -0.058 0.000 0.988 382 E CA 0.582 56.946 56.400 -0.061 0.000 0.828 382 E CB -0.069 29.619 29.700 -0.021 0.000 0.763 382 E HN 0.542 nan 8.360 nan 0.000 0.478 383 E N 1.333 121.494 120.200 -0.065 0.000 2.023 383 E HA -0.160 4.195 4.350 0.009 0.000 0.196 383 E C -0.571 175.996 176.600 -0.055 0.000 1.003 383 E CA 1.520 57.890 56.400 -0.049 0.000 0.809 383 E CB -0.865 28.805 29.700 -0.049 0.000 0.755 383 E HN 0.177 nan 8.360 nan 0.000 0.449 384 P HA -0.154 nan 4.420 nan 0.000 0.216 384 P C 1.411 178.671 177.300 -0.068 0.000 1.150 384 P CA 1.499 64.549 63.100 -0.083 0.000 0.837 384 P CB -0.176 31.445 31.700 -0.131 0.000 0.786 385 Q N -0.290 119.463 119.800 -0.077 0.000 1.993 385 Q HA -0.130 4.216 4.340 0.009 0.000 0.202 385 Q C 2.286 178.271 176.000 -0.024 0.000 0.984 385 Q CA 1.249 57.023 55.803 -0.048 0.000 0.837 385 Q CB -0.594 28.119 28.738 -0.042 0.000 0.902 385 Q HN 0.278 nan 8.270 nan 0.000 0.423 386 N N 0.828 119.516 118.700 -0.020 0.000 2.137 386 N HA -0.158 4.587 4.740 0.009 0.000 0.190 386 N C 1.831 177.342 175.510 0.002 0.000 1.017 386 N CA 1.018 54.065 53.050 -0.006 0.000 0.859 386 N CB -0.221 38.264 38.487 -0.003 0.000 1.002 386 N HN 0.229 nan 8.380 nan 0.000 0.428 387 L N 0.610 121.833 121.223 -0.000 0.000 2.046 387 L HA -0.122 4.224 4.340 0.009 0.000 0.208 387 L C 2.122 179.002 176.870 0.017 0.000 1.077 387 L CA 0.643 55.492 54.840 0.015 0.000 0.747 387 L CB -0.234 41.835 42.059 0.016 0.000 0.896 387 L HN 0.103 nan 8.230 nan 0.000 0.432 388 I N 0.689 121.257 120.570 -0.003 0.000 2.076 388 I HA -0.333 3.842 4.170 0.009 0.000 0.237 388 I C 3.127 179.239 176.117 -0.008 0.000 1.059 388 I CA 2.120 63.412 61.300 -0.014 0.000 1.317 388 I CB -1.494 36.489 38.000 -0.028 0.000 1.037 388 I HN 0.194 nan 8.210 nan 0.000 0.398 389 K N 0.796 121.194 120.400 -0.003 0.000 2.074 389 K HA -0.253 4.073 4.320 0.009 0.000 0.209 389 K C 2.279 178.887 176.600 0.014 0.000 1.048 389 K CA 2.409 58.698 56.287 0.003 0.000 0.926 389 K CB -1.749 30.754 32.500 0.006 0.000 0.713 389 K HN 0.590 nan 8.250 nan 0.000 0.444 390 Q N 1.186 120.999 119.800 0.021 0.000 2.124 390 Q HA -0.141 4.205 4.340 0.009 0.000 0.202 390 Q C 2.178 178.213 176.000 0.059 0.000 0.977 390 Q CA 1.743 57.567 55.803 0.035 0.000 0.850 390 Q CB -0.665 28.094 28.738 0.035 0.000 0.901 390 Q HN 0.794 nan 8.270 nan 0.000 0.429 391 N N -0.760 117.979 118.700 0.065 0.000 2.333 391 N HA -0.054 4.692 4.740 0.009 0.000 0.178 391 N C 1.887 177.406 175.510 0.015 0.000 1.018 391 N CA 1.213 54.331 53.050 0.114 0.000 0.882 391 N CB -0.149 38.433 38.487 0.158 0.000 0.984 391 N HN 0.597 nan 8.380 nan 0.000 0.434 392 c N 1.107 119.690 118.600 -0.028 0.000 2.446 392 c HA 0.029 4.605 4.570 0.009 0.000 0.279 392 c C 2.558 176.658 174.090 0.017 0.000 1.366 392 c CA 0.245 56.538 56.329 -0.060 0.000 1.763 392 c CB -0.656 41.818 42.510 -0.060 0.000 1.929 392 c HN 0.481 nan 8.230 nan 0.000 0.509 393 E N 0.362 120.574 120.200 0.020 0.000 2.028 393 E HA -0.206 4.149 4.350 0.009 0.000 0.191 393 E C 2.010 178.624 176.600 0.024 0.000 0.988 393 E CA 0.952 57.367 56.400 0.024 0.000 0.799 393 E CB -0.269 29.445 29.700 0.023 0.000 0.755 393 E HN 0.415 nan 8.360 nan 0.000 0.447 394 L N 0.695 121.948 121.223 0.049 0.000 2.081 394 L HA -0.181 4.165 4.340 0.009 0.000 0.212 394 L C 1.953 178.846 176.870 0.038 0.000 1.080 394 L CA 1.613 56.505 54.840 0.087 0.000 0.754 394 L CB -0.621 41.554 42.059 0.194 0.000 0.893 394 L HN 0.161 nan 8.230 nan 0.000 0.433 395 F N -0.053 119.704 119.950 -0.322 0.000 2.502 395 F HA -0.083 4.449 4.527 0.009 0.000 0.298 395 F C 2.085 177.733 175.800 -0.254 0.000 1.111 395 F CA 1.217 58.856 58.000 -0.602 0.000 1.445 395 F CB -0.032 38.337 39.000 -1.052 0.000 1.081 395 F HN 0.259 nan 8.300 nan 0.000 0.558 396 E N -0.160 119.934 120.200 -0.176 0.000 2.086 396 E HA -0.161 4.194 4.350 0.009 0.000 0.190 396 E C 2.064 178.561 176.600 -0.172 0.000 0.975 396 E CA 0.885 57.176 56.400 -0.182 0.000 0.813 396 E CB -0.185 29.491 29.700 -0.041 0.000 0.768 396 E HN 0.573 nan 8.360 nan 0.000 0.457 397 Q N 0.683 120.423 119.800 -0.100 0.000 1.975 397 Q HA -0.106 4.240 4.340 0.009 0.000 0.205 397 Q C 1.087 177.038 176.000 -0.080 0.000 0.990 397 Q CA 1.065 56.832 55.803 -0.061 0.000 0.845 397 Q CB -0.173 28.555 28.738 -0.015 0.000 0.913 397 Q HN 0.174 nan 8.270 nan 0.000 0.420 398 L N -0.940 120.235 121.223 -0.080 0.000 2.472 398 L HA 0.471 4.816 4.340 0.009 0.000 0.256 398 L C 0.732 177.481 176.870 -0.201 0.000 1.111 398 L CA -0.722 54.082 54.840 -0.059 0.000 0.800 398 L CB 0.245 42.334 42.059 0.049 0.000 1.286 398 L HN 0.077 nan 8.230 nan 0.000 0.479 399 G N -1.277 107.447 108.800 -0.127 0.000 2.642 399 G HA2 0.213 4.179 3.960 0.009 0.000 0.291 399 G HA3 0.213 4.179 3.960 0.009 0.000 0.291 399 G C 0.367 175.201 174.900 -0.110 0.000 1.345 399 G CA -0.297 44.664 45.100 -0.231 0.000 1.043 399 G HN 0.779 nan 8.290 nan 0.000 0.528 400 E N -1.492 118.715 120.200 0.012 0.000 2.118 400 E HA -0.250 4.106 4.350 0.009 0.000 0.195 400 E C 1.771 178.575 176.600 0.341 0.000 0.992 400 E CA 1.406 58.015 56.400 0.348 0.000 0.804 400 E CB -0.204 29.709 29.700 0.354 0.000 0.741 400 E HN 0.522 nan 8.360 nan 0.000 0.458 401 Y N 0.967 121.351 120.300 0.139 0.000 2.153 401 Y HA -0.154 4.402 4.550 0.010 0.000 0.289 401 Y C 2.458 178.419 175.900 0.101 0.000 1.127 401 Y CA 1.939 60.106 58.100 0.111 0.000 1.131 401 Y CB -0.298 38.207 38.460 0.075 0.000 0.995 401 Y HN -0.167 nan 8.280 nan 0.000 0.505 402 K N -0.106 120.280 120.400 -0.024 0.000 2.097 402 K HA -0.126 4.199 4.320 0.009 0.000 0.205 402 K C 1.879 178.451 176.600 -0.045 0.000 1.050 402 K CA 1.145 57.364 56.287 -0.113 0.000 0.938 402 K CB -1.315 31.204 32.500 0.031 0.000 0.718 402 K HN 0.555 nan 8.250 nan 0.000 0.442 403 F N 2.273 122.186 119.950 -0.061 0.000 2.171 403 F HA -0.176 4.355 4.527 0.008 0.000 0.300 403 F C 2.149 177.952 175.800 0.005 0.000 1.090 403 F CA 1.590 59.598 58.000 0.012 0.000 1.293 403 F CB -0.309 38.778 39.000 0.145 0.000 1.013 403 F HN 0.163 nan 8.300 nan 0.000 0.486 404 Q N -0.175 119.535 119.800 -0.151 0.000 2.119 404 Q HA -0.181 4.164 4.340 0.009 0.000 0.201 404 Q C 1.814 177.653 176.000 -0.269 0.000 0.972 404 Q CA 1.421 57.080 55.803 -0.239 0.000 0.847 404 Q CB -0.312 28.378 28.738 -0.081 0.000 0.903 404 Q HN 0.400 nan 8.270 nan 0.000 0.433 405 N N 0.801 119.320 118.700 -0.303 0.000 2.166 405 N HA -0.131 4.614 4.740 0.009 0.000 0.186 405 N C 1.525 176.911 175.510 -0.206 0.000 1.019 405 N CA 1.347 54.240 53.050 -0.261 0.000 0.856 405 N CB -0.325 37.983 38.487 -0.300 0.000 0.993 405 N HN 0.253 nan 8.380 nan 0.000 0.426 406 A N 0.942 123.627 122.820 -0.225 0.000 1.873 406 A HA -0.037 4.289 4.320 0.009 0.000 0.215 406 A C 2.240 179.649 177.584 -0.292 0.000 1.186 406 A CA 0.896 52.805 52.037 -0.213 0.000 0.616 406 A CB -0.774 18.128 19.000 -0.164 0.000 0.823 406 A HN 0.211 nan 8.150 nan 0.000 0.442 407 L N -1.063 119.926 121.223 -0.389 0.000 2.042 407 L HA -0.201 4.145 4.340 0.009 0.000 0.210 407 L C 2.563 179.270 176.870 -0.272 0.000 1.076 407 L CA 1.029 55.626 54.840 -0.405 0.000 0.749 407 L CB -0.675 41.258 42.059 -0.211 0.000 0.893 407 L HN 0.369 nan 8.230 nan 0.000 0.432 408 L N -0.261 120.882 121.223 -0.134 0.000 2.012 408 L HA -0.199 4.147 4.340 0.009 0.000 0.210 408 L C 2.434 179.258 176.870 -0.078 0.000 1.073 408 L CA 1.719 56.530 54.840 -0.049 0.000 0.748 408 L CB -0.536 41.481 42.059 -0.070 0.000 0.891 408 L HN -0.048 nan 8.230 nan 0.000 0.431 409 V N -0.738 119.099 119.914 -0.128 0.000 2.427 409 V HA -0.256 3.869 4.120 0.009 0.000 0.248 409 V C 2.712 178.716 176.094 -0.150 0.000 1.051 409 V CA 1.858 64.091 62.300 -0.112 0.000 1.048 409 V CB -0.658 31.101 31.823 -0.107 0.000 0.666 409 V HN 0.443 nan 8.190 nan 0.000 0.456 410 R N -1.105 119.235 120.500 -0.267 0.000 2.081 410 R HA -0.162 4.183 4.340 0.009 0.000 0.235 410 R C 2.313 178.409 176.300 -0.340 0.000 1.131 410 R CA 1.881 57.761 56.100 -0.366 0.000 0.960 410 R CB -0.207 29.745 30.300 -0.581 0.000 0.856 410 R HN 0.559 nan 8.270 nan 0.000 0.436 411 Y N -0.707 119.554 120.300 -0.064 0.000 2.365 411 Y HA 0.028 4.582 4.550 0.007 0.000 0.293 411 Y C 2.409 178.271 175.900 -0.063 0.000 1.119 411 Y CA 0.911 58.979 58.100 -0.054 0.000 1.203 411 Y CB -0.548 37.876 38.460 -0.060 0.000 1.026 411 Y HN 0.002 nan 8.280 nan 0.000 0.549 412 T N 0.388 114.972 114.554 0.049 0.000 2.720 412 T HA -0.178 4.178 4.350 0.009 0.000 0.268 412 T C 1.734 176.389 174.700 -0.075 0.000 1.037 412 T CA 1.622 63.712 62.100 -0.017 0.000 1.144 412 T CB -0.171 68.680 68.868 -0.028 0.000 0.864 412 T HN 0.340 nan 8.240 nan 0.000 0.444 413 K N 0.707 121.068 120.400 -0.064 0.000 2.211 413 K HA -0.001 4.324 4.320 0.009 0.000 0.203 413 K C 2.351 178.918 176.600 -0.055 0.000 1.050 413 K CA 0.655 56.898 56.287 -0.073 0.000 0.945 413 K CB 0.039 32.507 32.500 -0.054 0.000 0.732 413 K HN 0.183 nan 8.250 nan 0.000 0.451 414 K N 0.753 121.148 120.400 -0.010 0.000 2.001 414 K HA -0.058 4.267 4.320 0.009 0.000 0.208 414 K C 1.380 177.982 176.600 0.003 0.000 1.048 414 K CA 1.293 57.597 56.287 0.030 0.000 0.932 414 K CB -0.096 32.480 32.500 0.126 0.000 0.715 414 K HN 0.160 nan 8.250 nan 0.000 0.437 415 V N -1.238 118.671 119.914 -0.008 0.000 2.383 415 V HA 0.270 4.396 4.120 0.009 0.000 0.261 415 V C -2.578 173.454 176.094 -0.104 0.000 0.987 415 V CA -1.608 60.672 62.300 -0.033 0.000 0.853 415 V CB 1.543 33.377 31.823 0.019 0.000 1.095 415 V HN -0.118 nan 8.190 nan 0.000 0.461 416 P HA -0.082 nan 4.420 nan 0.000 0.222 416 P C 1.443 178.594 177.300 -0.247 0.000 1.147 416 P CA 1.259 64.072 63.100 -0.478 0.000 0.790 416 P CB 0.277 31.121 31.700 -1.426 0.000 0.780 417 Q N -0.720 119.019 119.800 -0.102 0.000 2.135 417 Q HA -0.074 4.272 4.340 0.009 0.000 0.204 417 Q C 0.778 176.809 176.000 0.052 0.000 0.981 417 Q CA 0.725 56.559 55.803 0.051 0.000 0.856 417 Q CB -1.404 27.390 28.738 0.094 0.000 0.902 417 Q HN 0.124 nan 8.270 nan 0.000 0.425 418 V N 1.103 121.041 119.914 0.039 0.000 2.872 418 V HA -0.041 4.084 4.120 0.009 0.000 0.307 418 V C 0.598 176.711 176.094 0.031 0.000 1.072 418 V CA -0.124 62.210 62.300 0.057 0.000 1.148 418 V CB 1.234 33.089 31.823 0.052 0.000 0.954 418 V HN 0.258 nan 8.190 nan 0.000 0.490 419 S N 3.065 118.786 115.700 0.034 0.000 2.560 419 S HA -0.000 4.475 4.470 0.009 0.000 0.284 419 S C 1.423 176.029 174.600 0.010 0.000 1.327 419 S CA 0.250 58.461 58.200 0.018 0.000 1.055 419 S CB 0.880 64.089 63.200 0.015 0.000 0.868 419 S HN 0.889 nan 8.310 nan 0.000 0.506 420 T N 6.091 120.647 114.554 0.003 0.000 2.684 420 T HA -0.037 4.318 4.350 0.009 0.000 0.267 420 T C -0.921 173.780 174.700 0.002 0.000 1.036 420 T CA 1.607 63.707 62.100 -0.000 0.000 1.148 420 T CB -0.959 67.903 68.868 -0.011 0.000 0.863 420 T HN 0.696 nan 8.240 nan 0.000 0.436 421 P HA -0.002 nan 4.420 nan 0.000 0.221 421 P C 1.271 178.574 177.300 0.005 0.000 1.150 421 P CA 1.096 64.199 63.100 0.004 0.000 0.800 421 P CB -0.220 31.480 31.700 0.001 0.000 0.787 422 T N 0.405 114.961 114.554 0.004 0.000 2.851 422 T HA 0.010 4.366 4.350 0.009 0.000 0.262 422 T C 1.972 176.666 174.700 -0.011 0.000 1.043 422 T CA 0.720 62.820 62.100 -0.000 0.000 1.140 422 T CB -0.716 68.158 68.868 0.010 0.000 0.872 422 T HN 0.028 nan 8.240 nan 0.000 0.446 423 L N 0.849 122.069 121.223 -0.004 0.000 2.012 423 L HA -0.120 4.225 4.340 0.009 0.000 0.210 423 L C 2.650 179.520 176.870 0.000 0.000 1.073 423 L CA 1.078 55.915 54.840 -0.004 0.000 0.748 423 L CB -0.612 41.453 42.059 0.011 0.000 0.891 423 L HN 0.144 nan 8.230 nan 0.000 0.431 424 V N -0.227 119.692 119.914 0.008 0.000 2.287 424 V HA -0.337 3.789 4.120 0.009 0.000 0.248 424 V C 2.449 178.552 176.094 0.015 0.000 1.053 424 V CA 2.142 64.452 62.300 0.017 0.000 1.027 424 V CB -0.489 31.350 31.823 0.026 0.000 0.646 424 V HN 0.514 nan 8.190 nan 0.000 0.447 425 E N -0.067 120.137 120.200 0.007 0.000 2.031 425 E HA -0.188 4.168 4.350 0.009 0.000 0.193 425 E C 2.242 178.835 176.600 -0.011 0.000 0.994 425 E CA 1.701 58.104 56.400 0.006 0.000 0.800 425 E CB -0.040 29.661 29.700 0.001 0.000 0.752 425 E HN 0.401 nan 8.360 nan 0.000 0.447 426 V N 0.801 120.690 119.914 -0.042 0.000 2.287 426 V HA -0.271 3.854 4.120 0.009 0.000 0.248 426 V C 2.401 178.448 176.094 -0.077 0.000 1.053 426 V CA 2.038 64.284 62.300 -0.090 0.000 1.027 426 V CB -0.513 31.214 31.823 -0.159 0.000 0.646 426 V HN 0.254 nan 8.190 nan 0.000 0.447 427 S N -0.558 115.119 115.700 -0.038 0.000 2.382 427 S HA -0.171 4.304 4.470 0.009 0.000 0.228 427 S C 2.063 176.666 174.600 0.006 0.000 1.027 427 S CA 1.360 59.562 58.200 0.002 0.000 0.991 427 S CB -0.301 62.915 63.200 0.027 0.000 0.823 427 S HN 0.553 nan 8.310 nan 0.000 0.469 428 R N 1.366 121.880 120.500 0.022 0.000 2.092 428 R HA 0.049 4.394 4.340 0.009 0.000 0.231 428 R C 1.815 178.156 176.300 0.069 0.000 1.119 428 R CA 1.226 57.360 56.100 0.056 0.000 0.970 428 R CB -0.344 29.996 30.300 0.067 0.000 0.864 428 R HN 0.340 nan 8.270 nan 0.000 0.440 429 N N 0.928 119.655 118.700 0.044 0.000 2.171 429 N HA -0.086 4.659 4.740 0.009 0.000 0.184 429 N C 1.886 177.435 175.510 0.065 0.000 1.021 429 N CA 0.973 54.058 53.050 0.057 0.000 0.854 429 N CB -0.201 38.304 38.487 0.029 0.000 0.994 429 N HN 0.177 nan 8.380 nan 0.000 0.426 430 L N 0.295 121.537 121.223 0.032 0.000 2.131 430 L HA -0.065 4.280 4.340 0.009 0.000 0.210 430 L C 2.349 179.302 176.870 0.138 0.000 1.092 430 L CA 1.246 56.115 54.840 0.049 0.000 0.759 430 L CB -0.837 41.228 42.059 0.010 0.000 0.903 430 L HN 0.223 nan 8.230 nan 0.000 0.435 431 G N -0.124 108.763 108.800 0.145 0.000 2.408 431 G HA2 -0.212 3.754 3.960 0.009 0.000 0.217 431 G HA3 -0.212 3.754 3.960 0.009 0.000 0.217 431 G C 1.704 176.769 174.900 0.275 0.000 1.150 431 G CA 0.387 45.676 45.100 0.315 0.000 0.776 431 G HN 0.276 nan 8.290 nan 0.000 0.542 432 K N 0.024 120.521 120.400 0.161 0.000 1.985 432 K HA -0.050 4.276 4.320 0.009 0.000 0.210 432 K C 2.581 179.173 176.600 -0.014 0.000 1.047 432 K CA 1.307 57.657 56.287 0.105 0.000 0.932 432 K CB -0.626 31.948 32.500 0.122 0.000 0.716 432 K HN 0.156 nan 8.250 nan 0.000 0.439 433 V N 1.235 121.138 119.914 -0.018 0.000 2.363 433 V HA -0.291 3.834 4.120 0.009 0.000 0.254 433 V C 2.367 178.293 176.094 -0.281 0.000 1.074 433 V CA 2.235 64.420 62.300 -0.192 0.000 1.069 433 V CB -1.232 30.552 31.823 -0.065 0.000 0.659 433 V HN 0.581 nan 8.190 nan 0.000 0.455 434 G N -0.206 108.471 108.800 -0.205 0.000 2.418 434 G HA2 -0.256 3.709 3.960 0.009 0.000 0.217 434 G HA3 -0.256 3.709 3.960 0.009 0.000 0.217 434 G C 1.780 176.079 174.900 -1.002 0.000 1.158 434 G CA 1.259 46.044 45.100 -0.526 0.000 0.771 434 G HN 0.697 nan 8.290 nan 0.000 0.545 435 S N -0.517 114.748 115.700 -0.724 0.000 2.496 435 S HA 0.156 4.632 4.470 0.009 0.000 0.224 435 S C 1.931 176.398 174.600 -0.222 0.000 0.996 435 S CA 1.201 59.106 58.200 -0.491 0.000 0.927 435 S CB 0.117 63.371 63.200 0.089 0.000 0.774 435 S HN 0.294 nan 8.310 nan 0.000 0.524 436 K N -0.139 120.110 120.400 -0.251 0.000 2.323 436 K HA 0.336 4.662 4.320 0.009 0.000 0.197 436 K C 1.276 177.770 176.600 -0.177 0.000 1.043 436 K CA 0.816 56.986 56.287 -0.194 0.000 0.997 436 K CB -0.028 32.260 32.500 -0.354 0.000 0.807 436 K HN 0.484 nan 8.250 nan 0.000 0.497 437 c N -1.316 117.109 118.600 -0.292 0.000 3.097 437 c HA 0.208 4.784 4.570 0.009 0.000 0.335 437 c C 2.096 176.119 174.090 -0.112 0.000 1.283 437 c CA -0.535 55.637 56.329 -0.262 0.000 1.778 437 c CB -0.381 41.904 42.510 -0.374 0.000 2.365 437 c HN 0.547 nan 8.230 nan 0.000 0.627 438 c N 1.438 119.912 118.600 -0.211 0.000 2.448 438 c HA 0.022 4.598 4.570 0.009 0.000 0.280 438 c C 2.954 177.030 174.090 -0.024 0.000 1.398 438 c CA 1.655 57.889 56.329 -0.159 0.000 1.774 438 c CB -1.352 40.963 42.510 -0.325 0.000 1.888 438 c HN 0.732 nan 8.230 nan 0.000 0.519 439 K N 0.091 120.499 120.400 0.015 0.000 2.439 439 K HA -0.032 4.294 4.320 0.009 0.000 0.197 439 K C 0.697 177.277 176.600 -0.033 0.000 1.041 439 K CA 0.727 57.015 56.287 0.001 0.000 0.970 439 K CB -0.722 31.756 32.500 -0.037 0.000 0.773 439 K HN 0.755 nan 8.250 nan 0.000 0.479 440 H N 0.128 119.163 119.070 -0.058 0.000 2.508 440 H HA 0.235 4.797 4.556 0.010 0.000 0.358 440 H C -2.351 172.958 175.328 -0.033 0.000 1.212 440 H CA -2.112 53.911 56.048 -0.041 0.000 1.356 440 H CB 1.325 31.059 29.762 -0.047 0.000 1.525 440 H HN 0.114 nan 8.280 nan 0.000 0.578 441 P HA 0.024 nan 4.420 nan 0.000 0.278 441 P C 0.788 178.117 177.300 0.049 0.000 1.238 441 P CA -0.246 62.883 63.100 0.050 0.000 0.794 441 P CB 0.940 32.659 31.700 0.031 0.000 0.955 442 E N 2.357 122.575 120.200 0.029 0.000 2.197 442 E HA -0.347 4.009 4.350 0.009 0.000 0.205 442 E C 1.608 178.224 176.600 0.027 0.000 1.029 442 E CA 1.875 58.288 56.400 0.023 0.000 0.828 442 E CB -0.387 29.326 29.700 0.022 0.000 0.737 442 E HN 0.516 nan 8.360 nan 0.000 0.464 443 A N -0.024 122.813 122.820 0.028 0.000 2.076 443 A HA -0.153 4.172 4.320 0.009 0.000 0.220 443 A C 2.067 179.663 177.584 0.020 0.000 1.160 443 A CA 1.637 53.689 52.037 0.025 0.000 0.653 443 A CB -0.027 18.980 19.000 0.013 0.000 0.801 443 A HN 0.096 nan 8.150 nan 0.000 0.455 444 K N -1.489 118.925 120.400 0.022 0.000 2.373 444 K HA 0.216 4.541 4.320 0.009 0.000 0.200 444 K C 1.820 178.371 176.600 -0.081 0.000 1.054 444 K CA 0.260 56.543 56.287 -0.007 0.000 1.065 444 K CB 0.018 32.546 32.500 0.048 0.000 0.886 444 K HN 0.660 nan 8.250 nan 0.000 0.546 445 R N 0.562 121.027 120.500 -0.060 0.000 2.103 445 R HA -0.016 4.329 4.340 0.009 0.000 0.234 445 R C 2.455 178.693 176.300 -0.103 0.000 1.132 445 R CA 2.237 58.273 56.100 -0.106 0.000 0.925 445 R CB -0.416 29.848 30.300 -0.060 0.000 0.842 445 R HN 0.210 nan 8.270 nan 0.000 0.430 446 M N 0.220 119.787 119.600 -0.054 0.000 2.106 446 M HA -0.131 4.354 4.480 0.009 0.000 0.259 446 M C -0.863 175.415 176.300 -0.036 0.000 1.068 446 M CA 2.000 57.273 55.300 -0.045 0.000 1.100 446 M CB -0.788 31.795 32.600 -0.029 0.000 1.351 446 M HN -0.012 nan 8.290 nan 0.000 0.404 447 P HA -0.116 nan 4.420 nan 0.000 0.217 447 P C 1.617 178.912 177.300 -0.008 0.000 1.150 447 P CA 1.078 64.173 63.100 -0.009 0.000 0.832 447 P CB -0.248 31.444 31.700 -0.012 0.000 0.787 448 c N -0.116 118.440 118.600 -0.074 0.000 2.436 448 c HA -0.072 4.503 4.570 0.009 0.000 0.277 448 c C 2.836 176.913 174.090 -0.021 0.000 1.241 448 c CA 1.645 57.917 56.329 -0.096 0.000 1.721 448 c CB -1.628 40.670 42.510 -0.353 0.000 2.043 448 c HN 0.214 nan 8.230 nan 0.000 0.472 449 A N -0.029 122.744 122.820 -0.079 0.000 1.908 449 A HA -0.259 4.066 4.320 0.009 0.000 0.218 449 A C 2.183 179.788 177.584 0.035 0.000 1.181 449 A CA 2.130 54.142 52.037 -0.042 0.000 0.627 449 A CB -1.047 17.916 19.000 -0.060 0.000 0.818 449 A HN 0.836 nan 8.150 nan 0.000 0.445 450 E N -0.486 119.731 120.200 0.029 0.000 2.058 450 E HA -0.294 4.062 4.350 0.009 0.000 0.194 450 E C 1.668 178.315 176.600 0.079 0.000 0.997 450 E CA 1.498 57.925 56.400 0.044 0.000 0.801 450 E CB -0.215 29.509 29.700 0.040 0.000 0.746 450 E HN 0.528 nan 8.360 nan 0.000 0.450 451 D N -0.623 119.846 120.400 0.116 0.000 2.092 451 D HA -0.175 4.471 4.640 0.009 0.000 0.193 451 D C 1.776 178.139 176.300 0.105 0.000 0.994 451 D CA 1.256 55.328 54.000 0.120 0.000 0.828 451 D CB -0.297 40.599 40.800 0.162 0.000 0.963 451 D HN 0.361 nan 8.370 nan 0.000 0.450 452 Y N 0.069 120.358 120.300 -0.019 0.000 2.286 452 Y HA 0.050 4.605 4.550 0.008 0.000 0.293 452 Y C 2.460 178.340 175.900 -0.033 0.000 1.124 452 Y CA 0.207 58.294 58.100 -0.020 0.000 1.178 452 Y CB 0.058 38.504 38.460 -0.025 0.000 1.010 452 Y HN -0.060 nan 8.280 nan 0.000 0.536 453 L N -0.365 120.931 121.223 0.122 0.000 2.201 453 L HA -0.194 4.151 4.340 0.009 0.000 0.212 453 L C 2.516 179.381 176.870 -0.010 0.000 1.105 453 L CA 1.374 56.230 54.840 0.028 0.000 0.775 453 L CB -0.617 41.446 42.059 0.006 0.000 0.913 453 L HN 0.309 nan 8.230 nan 0.000 0.440 454 S N -0.212 115.489 115.700 0.003 0.000 2.383 454 S HA -0.137 4.338 4.470 0.009 0.000 0.227 454 S C 1.903 176.481 174.600 -0.036 0.000 1.026 454 S CA 1.132 59.320 58.200 -0.020 0.000 0.981 454 S CB -0.861 62.327 63.200 -0.020 0.000 0.818 454 S HN 0.336 nan 8.310 nan 0.000 0.472 455 V N -0.080 119.810 119.914 -0.039 0.000 2.488 455 V HA 0.053 4.179 4.120 0.009 0.000 0.246 455 V C 2.304 178.371 176.094 -0.045 0.000 1.046 455 V CA 1.075 63.348 62.300 -0.044 0.000 1.053 455 V CB -1.219 30.569 31.823 -0.058 0.000 0.679 455 V HN 0.366 nan 8.190 nan 0.000 0.458 456 V N 0.568 120.455 119.914 -0.045 0.000 2.343 456 V HA -0.198 3.927 4.120 0.009 0.000 0.247 456 V C 2.670 178.691 176.094 -0.122 0.000 1.051 456 V CA 2.367 64.627 62.300 -0.067 0.000 1.036 456 V CB -0.641 31.148 31.823 -0.058 0.000 0.654 456 V HN 0.480 nan 8.190 nan 0.000 0.451 457 L N -0.064 121.075 121.223 -0.141 0.000 2.217 457 L HA -0.100 4.246 4.340 0.009 0.000 0.211 457 L C 2.255 179.060 176.870 -0.108 0.000 1.107 457 L CA 1.558 56.272 54.840 -0.210 0.000 0.783 457 L CB -0.571 41.367 42.059 -0.201 0.000 0.919 457 L HN 0.422 nan 8.230 nan 0.000 0.442 458 N N -0.339 118.329 118.700 -0.053 0.000 2.376 458 N HA -0.187 4.559 4.740 0.009 0.000 0.177 458 N C 1.879 177.380 175.510 -0.014 0.000 1.024 458 N CA 0.510 53.552 53.050 -0.013 0.000 0.893 458 N CB 0.180 38.663 38.487 -0.007 0.000 0.980 458 N HN 0.254 nan 8.380 nan 0.000 0.439 459 Q N -0.064 119.715 119.800 -0.034 0.000 2.049 459 Q HA -0.135 4.211 4.340 0.009 0.000 0.198 459 Q C 1.916 177.901 176.000 -0.026 0.000 0.971 459 Q CA 1.011 56.800 55.803 -0.025 0.000 0.833 459 Q CB -0.168 28.551 28.738 -0.032 0.000 0.896 459 Q HN 0.398 nan 8.270 nan 0.000 0.434 460 L N 0.973 122.157 121.223 -0.064 0.000 1.989 460 L HA -0.199 4.147 4.340 0.009 0.000 0.211 460 L C 2.384 179.258 176.870 0.007 0.000 1.071 460 L CA 1.975 56.772 54.840 -0.071 0.000 0.749 460 L CB -1.076 40.862 42.059 -0.201 0.000 0.890 460 L HN 0.387 nan 8.230 nan 0.000 0.431 461 c N -1.633 116.980 118.600 0.022 0.000 2.422 461 c HA -0.120 4.456 4.570 0.009 0.000 0.279 461 c C 2.751 176.900 174.090 0.099 0.000 1.305 461 c CA 0.808 57.194 56.329 0.096 0.000 1.757 461 c CB -0.958 41.614 42.510 0.105 0.000 1.962 461 c HN 0.522 nan 8.230 nan 0.000 0.499 462 V N 1.036 120.984 119.914 0.056 0.000 2.261 462 V HA -0.223 3.902 4.120 0.009 0.000 0.246 462 V C 2.367 178.490 176.094 0.049 0.000 1.047 462 V CA 1.937 64.264 62.300 0.044 0.000 1.015 462 V CB -0.626 31.211 31.823 0.023 0.000 0.642 462 V HN 0.541 nan 8.190 nan 0.000 0.446 463 L N -0.563 120.689 121.223 0.049 0.000 2.012 463 L HA -0.250 4.095 4.340 0.009 0.000 0.210 463 L C 2.613 179.521 176.870 0.064 0.000 1.073 463 L CA 2.132 56.999 54.840 0.044 0.000 0.748 463 L CB -1.009 41.074 42.059 0.041 0.000 0.891 463 L HN 0.448 nan 8.230 nan 0.000 0.431 464 H N 0.059 119.137 119.070 0.013 0.000 2.545 464 H HA -0.159 4.403 4.556 0.010 0.000 0.282 464 H C 2.089 177.430 175.328 0.021 0.000 1.020 464 H CA 1.390 57.452 56.048 0.023 0.000 1.243 464 H CB 0.437 30.225 29.762 0.044 0.000 1.377 464 H HN 0.409 nan 8.280 nan 0.000 0.581 465 E N 0.987 121.236 120.200 0.082 0.000 2.072 465 E HA -0.109 4.246 4.350 0.009 0.000 0.190 465 E C 1.976 178.568 176.600 -0.015 0.000 0.982 465 E CA 1.115 57.540 56.400 0.040 0.000 0.803 465 E CB 0.198 29.924 29.700 0.045 0.000 0.755 465 E HN 0.114 nan 8.360 nan 0.000 0.453 466 K N -0.200 120.188 120.400 -0.020 0.000 2.007 466 K HA 0.051 4.376 4.320 0.009 0.000 0.206 466 K C 0.647 177.210 176.600 -0.062 0.000 1.047 466 K CA 1.715 57.982 56.287 -0.032 0.000 0.937 466 K CB -0.119 32.368 32.500 -0.021 0.000 0.718 466 K HN 0.246 nan 8.250 nan 0.000 0.438 467 T N 0.987 115.484 114.554 -0.094 0.000 3.390 467 T HA 0.316 4.672 4.350 0.009 0.000 0.351 467 T C -2.737 171.799 174.700 -0.273 0.000 1.759 467 T CA -2.003 60.021 62.100 -0.127 0.000 1.561 467 T CB 0.741 69.560 68.868 -0.081 0.000 1.011 467 T HN -0.067 nan 8.240 nan 0.000 0.689 468 P HA 0.106 nan 4.420 nan 0.000 0.265 468 P C 0.180 177.228 177.300 -0.419 0.000 1.187 468 P CA -0.104 62.631 63.100 -0.608 0.000 0.766 468 P CB 1.400 32.953 31.700 -0.245 0.000 0.820 469 V N 0.492 120.150 119.914 -0.427 0.000 3.359 469 V HA 0.129 4.254 4.120 0.009 0.000 0.270 469 V C 0.695 176.907 176.094 0.196 0.000 1.583 469 V CA 0.477 62.782 62.300 0.007 0.000 1.019 469 V CB 0.791 32.653 31.823 0.065 0.000 0.831 469 V HN 0.698 nan 8.190 nan 0.000 0.426 470 S N 0.610 116.558 115.700 0.413 0.000 2.548 470 S HA 0.308 4.783 4.470 0.009 0.000 0.276 470 S C 0.376 175.094 174.600 0.197 0.000 1.129 470 S CA -0.104 58.239 58.200 0.238 0.000 0.931 470 S CB 1.784 65.074 63.200 0.151 0.000 1.068 470 S HN 0.485 nan 8.310 nan 0.000 0.480 471 D N 4.481 124.939 120.400 0.097 0.000 2.149 471 D HA -0.128 4.518 4.640 0.009 0.000 0.201 471 D C 1.484 177.785 176.300 0.002 0.000 0.972 471 D CA 0.768 54.803 54.000 0.058 0.000 0.835 471 D CB -0.126 40.694 40.800 0.034 0.000 0.966 471 D HN 0.527 nan 8.370 nan 0.000 0.476 472 R N 0.649 121.135 120.500 -0.024 0.000 2.073 472 R HA -0.050 4.295 4.340 0.009 0.000 0.234 472 R C 2.679 178.867 176.300 -0.187 0.000 1.134 472 R CA 1.204 57.250 56.100 -0.091 0.000 0.952 472 R CB -0.497 29.762 30.300 -0.069 0.000 0.850 472 R HN 0.090 nan 8.270 nan 0.000 0.433 473 V N 0.501 120.299 119.914 -0.194 0.000 2.358 473 V HA -0.224 3.901 4.120 0.009 0.000 0.246 473 V C 2.042 177.991 176.094 -0.243 0.000 1.047 473 V CA 2.195 64.319 62.300 -0.294 0.000 1.035 473 V CB -0.584 30.913 31.823 -0.544 0.000 0.658 473 V HN 0.423 nan 8.190 nan 0.000 0.452 474 T N -0.347 114.136 114.554 -0.118 0.000 2.867 474 T HA -0.193 4.163 4.350 0.009 0.000 0.268 474 T C 1.953 176.634 174.700 -0.031 0.000 1.057 474 T CA 1.633 63.749 62.100 0.026 0.000 1.136 474 T CB -0.172 68.773 68.868 0.130 0.000 0.874 474 T HN 0.345 nan 8.240 nan 0.000 0.466 475 K N 1.283 121.632 120.400 -0.084 0.000 1.985 475 K HA -0.027 4.298 4.320 0.009 0.000 0.210 475 K C 2.313 178.826 176.600 -0.146 0.000 1.047 475 K CA 1.472 57.703 56.287 -0.095 0.000 0.932 475 K CB -1.112 31.324 32.500 -0.106 0.000 0.716 475 K HN 0.332 nan 8.250 nan 0.000 0.439 476 c N 0.033 118.449 118.600 -0.307 0.000 2.413 476 c HA -0.112 4.463 4.570 0.009 0.000 0.277 476 c C 2.811 176.789 174.090 -0.186 0.000 1.265 476 c CA 0.877 56.939 56.329 -0.444 0.000 1.752 476 c CB -1.130 40.628 42.510 -1.253 0.000 1.998 476 c HN 0.631 nan 8.230 nan 0.000 0.489 477 c N 0.894 119.448 118.600 -0.077 0.000 2.456 477 c HA -0.036 4.539 4.570 0.009 0.000 0.279 477 c C 2.552 176.690 174.090 0.080 0.000 1.427 477 c CA 1.764 58.147 56.329 0.091 0.000 1.778 477 c CB -1.603 40.979 42.510 0.120 0.000 1.842 477 c HN 0.837 nan 8.230 nan 0.000 0.531 478 T N -2.565 112.013 114.554 0.041 0.000 3.054 478 T HA 0.122 4.477 4.350 0.009 0.000 0.255 478 T C 0.202 174.949 174.700 0.078 0.000 1.035 478 T CA 0.044 62.179 62.100 0.059 0.000 0.941 478 T CB 0.243 69.131 68.868 0.034 0.000 1.026 478 T HN 0.519 nan 8.240 nan 0.000 0.533 479 E N 2.546 122.777 120.200 0.051 0.000 2.405 479 E HA 0.397 4.752 4.350 0.009 0.000 0.253 479 E C 0.179 176.843 176.600 0.107 0.000 1.257 479 E CA -0.352 56.078 56.400 0.051 0.000 0.960 479 E CB 0.719 30.413 29.700 -0.010 0.000 1.077 479 E HN 0.431 nan 8.360 nan 0.000 0.512 480 S N -0.264 115.475 115.700 0.065 0.000 2.579 480 S HA 0.087 4.562 4.470 0.009 0.000 0.275 480 S C 1.502 176.026 174.600 -0.127 0.000 1.345 480 S CA -0.061 58.124 58.200 -0.025 0.000 1.031 480 S CB 0.743 63.897 63.200 -0.078 0.000 0.892 480 S HN 0.758 nan 8.310 nan 0.000 0.529 481 L N 1.669 122.673 121.223 -0.365 0.000 2.651 481 L HA 0.121 4.466 4.340 0.009 0.000 0.236 481 L C 2.062 178.840 176.870 -0.153 0.000 1.173 481 L CA 1.366 56.056 54.840 -0.250 0.000 0.843 481 L CB -1.716 40.101 42.059 -0.403 0.000 0.964 481 L HN 0.820 nan 8.230 nan 0.000 0.454 482 V N -0.892 118.934 119.914 -0.146 0.000 3.431 482 V HA -0.002 4.124 4.120 0.009 0.000 0.253 482 V C 1.698 177.758 176.094 -0.058 0.000 1.184 482 V CA 1.051 63.297 62.300 -0.090 0.000 1.104 482 V CB -0.129 31.639 31.823 -0.092 0.000 0.799 482 V HN 0.839 nan 8.190 nan 0.000 0.462 483 N N -0.068 118.604 118.700 -0.048 0.000 2.205 483 N HA 0.088 4.834 4.740 0.009 0.000 0.201 483 N C 1.660 177.163 175.510 -0.011 0.000 1.128 483 N CA -0.013 53.019 53.050 -0.030 0.000 0.867 483 N CB 0.177 38.645 38.487 -0.032 0.000 0.996 483 N HN 0.390 nan 8.380 nan 0.000 0.503 484 R N 1.490 121.998 120.500 0.013 0.000 2.097 484 R HA -0.067 4.279 4.340 0.009 0.000 0.236 484 R C 2.144 178.549 176.300 0.174 0.000 1.135 484 R CA 1.444 57.594 56.100 0.084 0.000 0.934 484 R CB 0.049 30.415 30.300 0.111 0.000 0.846 484 R HN -0.032 nan 8.270 nan 0.000 0.431 485 R N -0.000 120.579 120.500 0.132 0.000 2.066 485 R HA -0.039 4.306 4.340 0.009 0.000 0.232 485 R C -0.805 175.564 176.300 0.115 0.000 1.131 485 R CA 1.504 57.693 56.100 0.147 0.000 0.955 485 R CB -1.308 29.029 30.300 0.062 0.000 0.851 485 R HN 0.291 nan 8.270 nan 0.000 0.432 486 P HA -0.107 nan 4.420 nan 0.000 0.218 486 P C 1.602 178.909 177.300 0.012 0.000 1.148 486 P CA 0.864 63.976 63.100 0.020 0.000 0.822 486 P CB -0.216 31.478 31.700 -0.010 0.000 0.784 487 c N -1.761 116.828 118.600 -0.018 0.000 2.436 487 c HA -0.140 4.436 4.570 0.009 0.000 0.277 487 c C 2.377 176.385 174.090 -0.136 0.000 1.241 487 c CA 0.730 56.991 56.329 -0.113 0.000 1.721 487 c CB -2.060 40.324 42.510 -0.211 0.000 2.043 487 c HN 0.072 nan 8.230 nan 0.000 0.472 488 F N 1.516 121.452 119.950 -0.024 0.000 2.216 488 F HA -0.073 4.461 4.527 0.011 0.000 0.300 488 F C 2.747 178.552 175.800 0.010 0.000 1.085 488 F CA 1.897 59.882 58.000 -0.025 0.000 1.326 488 F CB -0.591 38.377 39.000 -0.054 0.000 1.027 488 F HN 0.158 nan 8.300 nan 0.000 0.497 489 S N -0.492 115.318 115.700 0.184 0.000 2.447 489 S HA -0.066 4.409 4.470 0.009 0.000 0.233 489 S C 2.082 176.731 174.600 0.082 0.000 1.006 489 S CA 0.853 59.131 58.200 0.130 0.000 0.957 489 S CB -0.408 62.844 63.200 0.087 0.000 0.773 489 S HN 0.335 nan 8.310 nan 0.000 0.507 490 A N 0.561 123.408 122.820 0.045 0.000 2.275 490 A HA 0.374 4.699 4.320 0.009 0.000 0.212 490 A C 0.654 178.244 177.584 0.011 0.000 1.201 490 A CA -0.146 51.900 52.037 0.016 0.000 0.843 490 A CB -0.219 18.775 19.000 -0.010 0.000 0.873 490 A HN 0.376 nan 8.150 nan 0.000 0.492 491 L N 1.043 122.282 121.223 0.027 0.000 2.485 491 L HA 0.117 4.462 4.340 0.009 0.000 0.275 491 L C 0.346 177.237 176.870 0.035 0.000 1.207 491 L CA 0.271 55.125 54.840 0.023 0.000 0.855 491 L CB 0.451 42.546 42.059 0.059 0.000 1.114 491 L HN 0.411 nan 8.230 nan 0.000 0.485 492 E N 1.173 121.385 120.200 0.020 0.000 2.299 492 E HA 0.401 4.756 4.350 0.009 0.000 0.260 492 E C -0.941 175.668 176.600 0.016 0.000 0.944 492 E CA -1.123 55.287 56.400 0.017 0.000 0.815 492 E CB 2.036 31.741 29.700 0.010 0.000 1.252 492 E HN 0.191 nan 8.360 nan 0.000 0.418 493 V N 1.623 121.543 119.914 0.010 0.000 2.928 493 V HA -0.107 4.018 4.120 0.009 0.000 0.307 493 V C 0.336 176.442 176.094 0.019 0.000 1.105 493 V CA 0.611 62.915 62.300 0.007 0.000 1.223 493 V CB 0.299 32.124 31.823 0.004 0.000 0.930 493 V HN 0.649 nan 8.190 nan 0.000 0.499 494 D N 3.575 123.988 120.400 0.022 0.000 2.422 494 D HA 0.092 4.737 4.640 0.009 0.000 0.227 494 D C 0.970 177.325 176.300 0.092 0.000 1.190 494 D CA -0.266 53.765 54.000 0.053 0.000 0.905 494 D CB 1.022 41.850 40.800 0.046 0.000 1.034 494 D HN 0.544 nan 8.370 nan 0.000 0.507 495 E N 1.642 121.884 120.200 0.070 0.000 2.072 495 E HA -0.092 4.264 4.350 0.009 0.000 0.190 495 E C 1.640 178.288 176.600 0.080 0.000 0.982 495 E CA 0.904 57.343 56.400 0.066 0.000 0.803 495 E CB -0.091 29.633 29.700 0.040 0.000 0.755 495 E HN 0.454 nan 8.360 nan 0.000 0.453 496 T N 0.883 115.486 114.554 0.082 0.000 2.833 496 T HA -0.176 4.179 4.350 0.009 0.000 0.269 496 T C 0.647 175.404 174.700 0.095 0.000 1.054 496 T CA 0.414 62.557 62.100 0.073 0.000 1.135 496 T CB -0.454 68.453 68.868 0.065 0.000 0.869 496 T HN 0.156 nan 8.240 nan 0.000 0.466 497 Y N 2.872 123.182 120.300 0.017 0.000 2.895 497 Y HA 0.137 4.692 4.550 0.009 0.000 0.334 497 Y C -0.336 175.576 175.900 0.020 0.000 1.261 497 Y CA -0.644 57.469 58.100 0.021 0.000 1.560 497 Y CB 0.200 38.675 38.460 0.025 0.000 1.253 497 Y HN -0.138 nan 8.280 nan 0.000 0.582 498 V N 9.488 128.961 119.914 -0.734 0.000 2.347 498 V HA 0.287 4.413 4.120 0.009 0.000 0.280 498 V C -1.899 173.656 176.094 -0.899 0.000 1.021 498 V CA -2.017 59.939 62.300 -0.575 0.000 0.847 498 V CB 0.899 32.543 31.823 -0.297 0.000 0.990 498 V HN 0.753 nan 8.190 nan 0.000 0.444 499 P HA 0.053 nan 4.420 nan 0.000 0.266 499 P C -0.484 176.788 177.300 -0.048 0.000 1.193 499 P CA -0.138 62.857 63.100 -0.175 0.000 0.770 499 P CB 0.753 32.439 31.700 -0.023 0.000 0.836 500 K N 1.063 121.545 120.400 0.136 0.000 2.237 500 K HA 0.271 4.596 4.320 0.009 0.000 0.270 500 K C 0.844 177.594 176.600 0.250 0.000 1.015 500 K CA 0.008 56.388 56.287 0.155 0.000 0.949 500 K CB 0.058 32.660 32.500 0.169 0.000 0.976 500 K HN 0.625 nan 8.250 nan 0.000 0.472 501 E N 2.489 122.777 120.200 0.147 0.000 2.383 501 E HA 0.088 4.443 4.350 0.009 0.000 0.264 501 E C -0.185 176.468 176.600 0.087 0.000 1.050 501 E CA -0.421 56.080 56.400 0.169 0.000 0.896 501 E CB 0.210 29.970 29.700 0.101 0.000 0.982 501 E HN 0.429 nan 8.360 nan 0.000 0.424 502 F N 2.123 122.023 119.950 -0.083 0.000 2.586 502 F HA 0.222 4.755 4.527 0.009 0.000 0.344 502 F C 0.672 176.414 175.800 -0.097 0.000 1.188 502 F CA 0.845 58.678 58.000 -0.278 0.000 1.359 502 F CB 0.772 39.670 39.000 -0.169 0.000 1.129 502 F HN 0.526 nan 8.300 nan 0.000 0.609 503 N N 3.388 121.425 118.700 -1.104 0.000 2.629 503 N HA 0.255 5.000 4.740 0.009 0.000 0.277 503 N C 0.113 175.121 175.510 -0.837 0.000 1.188 503 N CA 0.290 52.942 53.050 -0.662 0.000 0.835 503 N CB 1.569 39.783 38.487 -0.456 0.000 1.420 503 N HN 0.799 nan 8.380 nan 0.000 0.542 504 A N 3.237 125.868 122.820 -0.315 0.000 1.884 504 A HA -0.269 4.057 4.320 0.009 0.000 0.219 504 A C 2.002 179.528 177.584 -0.098 0.000 1.197 504 A CA 2.958 55.016 52.037 0.035 0.000 0.637 504 A CB -1.160 17.971 19.000 0.219 0.000 0.827 504 A HN 0.809 nan 8.150 nan 0.000 0.450 505 E N -1.196 118.920 120.200 -0.141 0.000 2.048 505 E HA -0.288 4.068 4.350 0.009 0.000 0.202 505 E C 2.020 178.448 176.600 -0.286 0.000 1.021 505 E CA 2.372 58.680 56.400 -0.154 0.000 0.825 505 E CB -2.005 27.610 29.700 -0.140 0.000 0.756 505 E HN 0.631 nan 8.360 nan 0.000 0.454 506 T N -0.386 113.888 114.554 -0.466 0.000 2.848 506 T HA -0.088 4.268 4.350 0.009 0.000 0.269 506 T C 0.510 174.693 174.700 -0.861 0.000 1.081 506 T CA 1.381 63.056 62.100 -0.710 0.000 1.125 506 T CB -0.346 67.941 68.868 -0.969 0.000 0.848 506 T HN 0.413 nan 8.240 nan 0.000 0.503 507 F N 0.889 120.670 119.950 -0.283 0.000 2.791 507 F HA 0.318 4.850 4.527 0.008 0.000 0.308 507 F C 0.517 176.248 175.800 -0.115 0.000 1.138 507 F CA -0.762 57.142 58.000 -0.160 0.000 1.294 507 F CB 0.040 39.030 39.000 -0.016 0.000 0.975 507 F HN -0.197 nan 8.300 nan 0.000 0.512 508 T N 1.312 115.749 114.554 -0.195 0.000 2.758 508 T HA 0.476 4.832 4.350 0.009 0.000 0.285 508 T C -0.749 173.776 174.700 -0.291 0.000 0.981 508 T CA -0.174 61.869 62.100 -0.094 0.000 0.965 508 T CB 0.545 69.391 68.868 -0.038 0.000 0.927 508 T HN -0.168 nan 8.240 nan 0.000 0.448 509 F N 2.666 122.676 119.950 0.099 0.000 2.426 509 F HA 0.457 4.989 4.527 0.009 0.000 0.348 509 F C 0.655 176.464 175.800 0.015 0.000 1.124 509 F CA -1.019 57.083 58.000 0.171 0.000 1.008 509 F CB 0.989 40.184 39.000 0.325 0.000 1.139 509 F HN 0.546 nan 8.300 nan 0.000 0.452 510 H N 0.620 119.841 119.070 0.252 0.000 2.525 510 H HA 0.524 5.085 4.556 0.009 0.000 0.340 510 H C 0.391 175.813 175.328 0.157 0.000 1.168 510 H CA -0.767 55.381 56.048 0.167 0.000 1.247 510 H CB 1.313 31.133 29.762 0.097 0.000 1.568 510 H HN 0.710 nan 8.280 nan 0.000 0.536 511 A N 1.545 124.489 122.820 0.207 0.000 2.081 511 A HA -0.092 4.233 4.320 0.009 0.000 0.213 511 A C 0.519 178.172 177.584 0.116 0.000 1.374 511 A CA 0.614 52.724 52.037 0.123 0.000 1.203 511 A CB -0.761 18.279 19.000 0.066 0.000 0.786 511 A HN 0.706 nan 8.150 nan 0.000 0.535 512 D N 0.331 120.823 120.400 0.153 0.000 2.240 512 D HA -0.097 4.548 4.640 0.009 0.000 0.206 512 D C 1.840 178.205 176.300 0.109 0.000 0.963 512 D CA 1.086 55.153 54.000 0.111 0.000 0.863 512 D CB -0.516 40.345 40.800 0.103 0.000 0.973 512 D HN 0.785 nan 8.370 nan 0.000 0.501 513 I N -0.792 119.870 120.570 0.153 0.000 2.850 513 I HA -0.151 4.024 4.170 0.009 0.000 0.266 513 I C 1.701 177.870 176.117 0.086 0.000 1.257 513 I CA 0.659 62.047 61.300 0.147 0.000 1.465 513 I CB -0.583 37.551 38.000 0.223 0.000 1.091 513 I HN -0.125 nan 8.210 nan 0.000 0.467 514 c N 0.560 119.198 118.600 0.064 0.000 2.475 514 c HA -0.072 4.504 4.570 0.009 0.000 0.279 514 c C 2.530 176.634 174.090 0.023 0.000 1.322 514 c CA 1.370 57.715 56.329 0.026 0.000 1.734 514 c CB -1.106 41.411 42.510 0.011 0.000 2.005 514 c HN 0.649 nan 8.230 nan 0.000 0.495 515 T N 0.333 114.907 114.554 0.034 0.000 3.244 515 T HA 0.366 4.721 4.350 0.009 0.000 0.254 515 T C 0.096 174.814 174.700 0.031 0.000 1.024 515 T CA 0.069 62.185 62.100 0.027 0.000 0.920 515 T CB -0.477 68.407 68.868 0.027 0.000 1.042 515 T HN 0.281 nan 8.240 nan 0.000 0.572 516 L N 1.720 122.967 121.223 0.039 0.000 2.332 516 L HA 0.571 4.916 4.340 0.009 0.000 0.269 516 L C 0.815 177.703 176.870 0.030 0.000 1.016 516 L CA -1.065 53.800 54.840 0.041 0.000 0.809 516 L CB 1.835 43.930 42.059 0.061 0.000 1.280 516 L HN 0.238 nan 8.230 nan 0.000 0.447 517 S N -0.611 115.107 115.700 0.029 0.000 2.624 517 S HA 0.124 4.599 4.470 0.009 0.000 0.263 517 S C 0.804 175.415 174.600 0.018 0.000 1.287 517 S CA -0.672 57.540 58.200 0.021 0.000 0.990 517 S CB 1.103 64.317 63.200 0.023 0.000 0.950 517 S HN 0.573 nan 8.310 nan 0.000 0.561 518 E N 1.527 121.729 120.200 0.003 0.000 2.130 518 E HA -0.181 4.174 4.350 0.009 0.000 0.196 518 E C 2.555 179.158 176.600 0.006 0.000 0.998 518 E CA 1.982 58.373 56.400 -0.016 0.000 0.806 518 E CB -0.830 28.852 29.700 -0.029 0.000 0.738 518 E HN 0.858 nan 8.360 nan 0.000 0.459 519 K N 1.322 121.739 120.400 0.028 0.000 2.211 519 K HA -0.139 4.187 4.320 0.009 0.000 0.203 519 K C 1.822 178.460 176.600 0.063 0.000 1.050 519 K CA 1.342 57.659 56.287 0.050 0.000 0.945 519 K CB -0.314 32.215 32.500 0.048 0.000 0.732 519 K HN 0.030 nan 8.250 nan 0.000 0.451 520 E N 0.156 120.391 120.200 0.058 0.000 2.060 520 E HA -0.008 4.347 4.350 0.009 0.000 0.189 520 E C 2.300 178.959 176.600 0.098 0.000 0.974 520 E CA 0.735 57.178 56.400 0.073 0.000 0.808 520 E CB -0.152 29.586 29.700 0.063 0.000 0.768 520 E HN 0.592 nan 8.360 nan 0.000 0.453 521 R N 0.996 121.547 120.500 0.085 0.000 2.083 521 R HA -0.128 4.218 4.340 0.009 0.000 0.237 521 R C 2.550 178.936 176.300 0.145 0.000 1.137 521 R CA 1.674 57.839 56.100 0.108 0.000 0.951 521 R CB -0.245 30.087 30.300 0.054 0.000 0.851 521 R HN 0.246 nan 8.270 nan 0.000 0.434 522 Q N 0.394 120.261 119.800 0.111 0.000 1.975 522 Q HA -0.163 4.182 4.340 0.009 0.000 0.205 522 Q C 2.239 178.384 176.000 0.242 0.000 0.990 522 Q CA 1.669 57.604 55.803 0.220 0.000 0.845 522 Q CB -0.295 28.578 28.738 0.224 0.000 0.913 522 Q HN 0.356 nan 8.270 nan 0.000 0.420 523 I N 0.867 121.542 120.570 0.176 0.000 2.300 523 I HA -0.317 3.859 4.170 0.009 0.000 0.252 523 I C 2.234 178.438 176.117 0.145 0.000 1.119 523 I CA 1.309 62.694 61.300 0.141 0.000 1.384 523 I CB -0.295 37.767 38.000 0.104 0.000 1.062 523 I HN 0.199 nan 8.210 nan 0.000 0.426 524 K N 0.677 121.184 120.400 0.178 0.000 2.167 524 K HA -0.088 4.237 4.320 0.009 0.000 0.203 524 K C 2.067 178.840 176.600 0.288 0.000 1.052 524 K CA 0.914 57.334 56.287 0.223 0.000 0.956 524 K CB 0.109 32.768 32.500 0.265 0.000 0.735 524 K HN 0.305 nan 8.250 nan 0.000 0.451 525 K N 0.604 121.167 120.400 0.272 0.000 2.098 525 K HA -0.066 4.259 4.320 0.009 0.000 0.203 525 K C 2.095 178.770 176.600 0.126 0.000 1.051 525 K CA 0.927 57.348 56.287 0.224 0.000 0.957 525 K CB 0.064 32.754 32.500 0.316 0.000 0.738 525 K HN 0.096 nan 8.250 nan 0.000 0.447 526 Q N 0.275 120.163 119.800 0.147 0.000 2.170 526 Q HA -0.110 4.236 4.340 0.009 0.000 0.203 526 Q C 1.895 177.931 176.000 0.059 0.000 0.976 526 Q CA 1.481 57.331 55.803 0.077 0.000 0.858 526 Q CB -0.097 28.690 28.738 0.081 0.000 0.907 526 Q HN 0.268 nan 8.270 nan 0.000 0.433 527 T N 0.662 115.264 114.554 0.079 0.000 2.777 527 T HA -0.114 4.242 4.350 0.009 0.000 0.266 527 T C 1.893 176.621 174.700 0.047 0.000 1.040 527 T CA 1.153 63.283 62.100 0.050 0.000 1.141 527 T CB -0.206 68.689 68.868 0.043 0.000 0.868 527 T HN 0.398 nan 8.240 nan 0.000 0.444 528 A N 1.266 124.141 122.820 0.093 0.000 1.902 528 A HA -0.016 4.309 4.320 0.009 0.000 0.217 528 A C 2.212 179.884 177.584 0.147 0.000 1.181 528 A CA 1.217 53.344 52.037 0.149 0.000 0.623 528 A CB -0.827 18.339 19.000 0.276 0.000 0.818 528 A HN 0.402 nan 8.150 nan 0.000 0.443 529 L N 0.057 121.308 121.223 0.047 0.000 2.012 529 L HA -0.141 4.205 4.340 0.009 0.000 0.210 529 L C 2.425 179.322 176.870 0.046 0.000 1.073 529 L CA 2.022 56.871 54.840 0.015 0.000 0.748 529 L CB -0.563 41.480 42.059 -0.026 0.000 0.891 529 L HN 0.175 nan 8.230 nan 0.000 0.431 530 V N -0.459 119.479 119.914 0.041 0.000 2.343 530 V HA -0.225 3.901 4.120 0.009 0.000 0.247 530 V C 2.620 178.758 176.094 0.072 0.000 1.051 530 V CA 1.724 64.046 62.300 0.036 0.000 1.036 530 V CB -0.716 31.120 31.823 0.020 0.000 0.654 530 V HN 0.436 nan 8.190 nan 0.000 0.451 531 E N -0.111 120.143 120.200 0.090 0.000 2.153 531 E HA -0.195 4.161 4.350 0.009 0.000 0.194 531 E C 2.072 178.866 176.600 0.323 0.000 0.988 531 E CA 1.004 57.475 56.400 0.120 0.000 0.811 531 E CB -0.374 29.291 29.700 -0.058 0.000 0.746 531 E HN 0.463 nan 8.360 nan 0.000 0.466 532 L N 0.465 121.889 121.223 0.334 0.000 2.027 532 L HA -0.122 4.223 4.340 0.009 0.000 0.206 532 L C 2.252 179.230 176.870 0.180 0.000 1.074 532 L CA 1.343 56.342 54.840 0.265 0.000 0.745 532 L CB -0.647 41.467 42.059 0.091 0.000 0.898 532 L HN -0.108 nan 8.230 nan 0.000 0.433 533 V N -0.181 119.800 119.914 0.112 0.000 2.407 533 V HA -0.277 3.849 4.120 0.009 0.000 0.248 533 V C 2.546 178.708 176.094 0.114 0.000 1.055 533 V CA 1.915 64.258 62.300 0.072 0.000 1.049 533 V CB -0.734 31.101 31.823 0.019 0.000 0.662 533 V HN 0.454 nan 8.190 nan 0.000 0.455 534 K N -0.736 119.753 120.400 0.148 0.000 2.283 534 K HA -0.193 4.132 4.320 0.009 0.000 0.202 534 K C 2.140 178.946 176.600 0.343 0.000 1.048 534 K CA 1.372 57.791 56.287 0.220 0.000 0.948 534 K CB -0.190 32.420 32.500 0.184 0.000 0.742 534 K HN 0.568 nan 8.250 nan 0.000 0.458 535 H N 0.339 119.533 119.070 0.207 0.000 2.431 535 H HA 0.076 4.637 4.556 0.009 0.000 0.295 535 H C -0.206 175.215 175.328 0.155 0.000 1.038 535 H CA 0.867 57.035 56.048 0.201 0.000 1.360 535 H CB 0.655 30.574 29.762 0.260 0.000 1.433 535 H HN -0.269 nan 8.280 nan 0.000 0.536 536 K N 1.557 121.937 120.400 -0.034 0.000 2.920 536 K HA 0.213 4.538 4.320 0.009 0.000 0.175 536 K C -2.370 174.230 176.600 0.000 0.000 1.099 536 K CA -0.564 55.657 56.287 -0.109 0.000 0.939 536 K CB 1.164 33.576 32.500 -0.148 0.000 1.148 536 K HN 0.394 nan 8.250 nan 0.000 0.613 537 P HA -0.108 nan 4.420 nan 0.000 0.225 537 P C 0.410 177.730 177.300 0.033 0.000 1.148 537 P CA 0.856 63.998 63.100 0.071 0.000 0.779 537 P CB 0.313 32.117 31.700 0.173 0.000 0.780 538 K N -0.222 120.187 120.400 0.015 0.000 2.446 538 K HA 0.311 4.637 4.320 0.009 0.000 0.203 538 K C 0.829 177.423 176.600 -0.010 0.000 1.027 538 K CA -0.324 55.964 56.287 0.003 0.000 1.166 538 K CB 0.231 32.729 32.500 -0.002 0.000 0.869 538 K HN 0.075 nan 8.250 nan 0.000 0.504 539 A N 1.016 123.828 122.820 -0.014 0.000 2.340 539 A HA 0.338 4.663 4.320 0.009 0.000 0.268 539 A C 0.274 177.847 177.584 -0.018 0.000 1.100 539 A CA -0.106 51.920 52.037 -0.019 0.000 0.803 539 A CB 0.337 19.324 19.000 -0.022 0.000 1.043 539 A HN 0.137 nan 8.150 nan 0.000 0.488 540 T N 1.547 116.090 114.554 -0.018 0.000 2.882 540 T HA 0.463 4.819 4.350 0.009 0.000 0.287 540 T C 1.940 176.628 174.700 -0.021 0.000 1.014 540 T CA 0.180 62.269 62.100 -0.018 0.000 1.049 540 T CB 1.123 69.983 68.868 -0.015 0.000 1.001 540 T HN 0.873 nan 8.240 nan 0.000 0.525 541 K N 1.228 121.615 120.400 -0.022 0.000 2.209 541 K HA -0.119 4.206 4.320 0.009 0.000 0.204 541 K C 1.849 178.439 176.600 -0.017 0.000 1.048 541 K CA 1.396 57.669 56.287 -0.024 0.000 0.940 541 K CB -0.614 31.872 32.500 -0.024 0.000 0.729 541 K HN 0.641 nan 8.250 nan 0.000 0.451 542 E N 0.755 120.946 120.200 -0.014 0.000 2.005 542 E HA -0.150 4.205 4.350 0.009 0.000 0.191 542 E C 2.340 178.934 176.600 -0.010 0.000 0.987 542 E CA 1.242 57.636 56.400 -0.010 0.000 0.814 542 E CB -0.486 29.210 29.700 -0.008 0.000 0.772 542 E HN 0.758 nan 8.360 nan 0.000 0.453 543 Q N 0.357 120.149 119.800 -0.013 0.000 2.133 543 Q HA -0.214 4.132 4.340 0.009 0.000 0.208 543 Q C 2.274 178.264 176.000 -0.017 0.000 0.991 543 Q CA 1.270 57.064 55.803 -0.015 0.000 0.867 543 Q CB -0.282 28.445 28.738 -0.019 0.000 0.911 543 Q HN 0.087 nan 8.270 nan 0.000 0.417 544 L N 1.157 122.369 121.223 -0.019 0.000 1.988 544 L HA -0.175 4.171 4.340 0.009 0.000 0.207 544 L C 2.353 179.215 176.870 -0.015 0.000 1.071 544 L CA 1.842 56.669 54.840 -0.022 0.000 0.744 544 L CB -0.623 41.420 42.059 -0.027 0.000 0.893 544 L HN 0.108 nan 8.230 nan 0.000 0.433 545 K N -0.799 119.594 120.400 -0.010 0.000 2.160 545 K HA -0.230 4.096 4.320 0.009 0.000 0.206 545 K C 1.872 178.479 176.600 0.011 0.000 1.047 545 K CA 1.389 57.676 56.287 0.000 0.000 0.930 545 K CB -0.071 32.429 32.500 0.001 0.000 0.720 545 K HN 0.372 nan 8.250 nan 0.000 0.450 546 A N 0.528 123.351 122.820 0.005 0.000 1.873 546 A HA -0.089 4.236 4.320 0.009 0.000 0.215 546 A C 2.229 179.823 177.584 0.017 0.000 1.186 546 A CA 1.482 53.526 52.037 0.011 0.000 0.616 546 A CB -0.564 18.438 19.000 0.003 0.000 0.823 546 A HN 0.157 nan 8.150 nan 0.000 0.442 547 V N 0.160 120.077 119.914 0.005 0.000 2.295 547 V HA -0.331 3.794 4.120 0.009 0.000 0.246 547 V C 2.660 178.778 176.094 0.041 0.000 1.049 547 V CA 2.301 64.603 62.300 0.003 0.000 1.024 547 V CB -0.757 31.046 31.823 -0.034 0.000 0.648 547 V HN 0.571 nan 8.190 nan 0.000 0.447 548 M N 0.155 119.776 119.600 0.035 0.000 2.202 548 M HA -0.175 4.311 4.480 0.009 0.000 0.262 548 M C 2.109 178.493 176.300 0.140 0.000 1.063 548 M CA 2.216 57.567 55.300 0.084 0.000 1.097 548 M CB -1.085 31.544 32.600 0.048 0.000 1.382 548 M HN 0.669 nan 8.290 nan 0.000 0.413 549 D N 0.654 121.107 120.400 0.088 0.000 2.084 549 D HA -0.184 4.462 4.640 0.009 0.000 0.196 549 D C 1.569 177.923 176.300 0.091 0.000 0.985 549 D CA 1.659 55.707 54.000 0.080 0.000 0.826 549 D CB -0.674 40.155 40.800 0.049 0.000 0.978 549 D HN 0.379 nan 8.370 nan 0.000 0.456 550 D N -1.068 119.383 120.400 0.085 0.000 2.178 550 D HA -0.061 4.584 4.640 0.009 0.000 0.201 550 D C 1.662 178.037 176.300 0.125 0.000 0.980 550 D CA 0.582 54.634 54.000 0.086 0.000 0.842 550 D CB -0.433 40.402 40.800 0.058 0.000 0.948 550 D HN 0.527 nan 8.370 nan 0.000 0.472 551 F N 1.579 121.517 119.950 -0.021 0.000 2.163 551 F HA -0.005 4.527 4.527 0.010 0.000 0.297 551 F C 2.224 178.061 175.800 0.061 0.000 1.094 551 F CA 1.056 59.030 58.000 -0.043 0.000 1.290 551 F CB -0.296 38.634 39.000 -0.118 0.000 1.017 551 F HN -0.078 nan 8.300 nan 0.000 0.483 552 A N 0.870 123.767 122.820 0.128 0.000 1.852 552 A HA -0.241 4.084 4.320 0.009 0.000 0.217 552 A C 2.471 180.026 177.584 -0.049 0.000 1.215 552 A CA 2.706 54.770 52.037 0.045 0.000 0.641 552 A CB -1.745 17.310 19.000 0.093 0.000 0.838 552 A HN 0.524 nan 8.150 nan 0.000 0.450 553 A N -1.297 121.521 122.820 -0.003 0.000 1.873 553 A HA -0.141 4.184 4.320 0.009 0.000 0.218 553 A C 2.084 179.634 177.584 -0.057 0.000 1.193 553 A CA 2.013 54.037 52.037 -0.022 0.000 0.629 553 A CB -1.032 17.973 19.000 0.009 0.000 0.826 553 A HN 1.014 nan 8.150 nan 0.000 0.447 554 F N 0.975 120.809 119.950 -0.193 0.000 2.079 554 F HA -0.316 4.217 4.527 0.009 0.000 0.296 554 F C 2.100 177.724 175.800 -0.294 0.000 1.084 554 F CA 2.456 60.315 58.000 -0.234 0.000 1.236 554 F CB -0.509 38.320 39.000 -0.285 0.000 0.984 554 F HN 0.058 nan 8.300 nan 0.000 0.488 555 V N 0.372 120.093 119.914 -0.321 0.000 2.261 555 V HA -0.282 3.843 4.120 0.009 0.000 0.246 555 V C 2.811 178.731 176.094 -0.291 0.000 1.047 555 V CA 2.611 64.687 62.300 -0.373 0.000 1.015 555 V CB -1.827 29.803 31.823 -0.320 0.000 0.642 555 V HN 0.564 nan 8.190 nan 0.000 0.446 556 E N 0.134 120.215 120.200 -0.199 0.000 2.086 556 E HA -0.362 3.994 4.350 0.009 0.000 0.200 556 E C 2.339 178.841 176.600 -0.163 0.000 1.012 556 E CA 2.139 58.453 56.400 -0.144 0.000 0.812 556 E CB -0.803 28.839 29.700 -0.096 0.000 0.743 556 E HN 0.472 nan 8.360 nan 0.000 0.453 557 K N -1.190 119.088 120.400 -0.204 0.000 2.555 557 K HA 0.046 4.371 4.320 0.009 0.000 0.193 557 K C 1.592 178.040 176.600 -0.253 0.000 1.032 557 K CA 0.903 57.070 56.287 -0.200 0.000 1.004 557 K CB -1.302 31.088 32.500 -0.183 0.000 0.804 557 K HN 0.728 nan 8.250 nan 0.000 0.496 558 c N -1.933 116.477 118.600 -0.317 0.000 3.545 558 c HA 0.386 4.962 4.570 0.009 0.000 0.368 558 c C 1.328 175.311 174.090 -0.179 0.000 1.400 558 c CA -0.410 55.745 56.329 -0.290 0.000 1.848 558 c CB -0.212 42.024 42.510 -0.458 0.000 2.576 558 c HN 0.651 nan 8.230 nan 0.000 0.683 559 c N 1.528 120.032 118.600 -0.160 0.000 2.395 559 c HA 0.296 4.872 4.570 0.009 0.000 0.315 559 c C 1.292 175.335 174.090 -0.079 0.000 1.399 559 c CA 0.204 56.475 56.329 -0.097 0.000 1.788 559 c CB -1.940 40.519 42.510 -0.084 0.000 2.564 559 c HN 0.661 nan 8.230 nan 0.000 0.552 560 K N -0.134 120.216 120.400 -0.083 0.000 2.612 560 K HA 0.276 4.601 4.320 0.009 0.000 0.177 560 K C -0.012 176.552 176.600 -0.060 0.000 1.333 560 K CA 0.105 56.354 56.287 -0.064 0.000 1.120 560 K CB 0.301 32.761 32.500 -0.066 0.000 1.121 560 K HN 0.328 nan 8.250 nan 0.000 0.556 561 A N 0.184 122.963 122.820 -0.068 0.000 2.306 561 A HA 0.504 4.830 4.320 0.009 0.000 0.330 561 A C 0.623 178.181 177.584 -0.043 0.000 1.146 561 A CA 0.375 52.376 52.037 -0.059 0.000 0.827 561 A CB 0.892 19.846 19.000 -0.076 0.000 1.178 561 A HN 0.312 nan 8.150 nan 0.000 0.490 562 D N -0.055 120.325 120.400 -0.034 0.000 2.384 562 D HA 0.058 4.703 4.640 0.009 0.000 0.222 562 D C 0.058 176.346 176.300 -0.020 0.000 0.976 562 D CA 1.447 55.433 54.000 -0.023 0.000 0.915 562 D CB -0.018 40.770 40.800 -0.019 0.000 0.896 562 D HN 0.504 nan 8.370 nan 0.000 0.523 563 D N -1.991 118.393 120.400 -0.027 0.000 2.386 563 D HA 0.419 5.064 4.640 0.009 0.000 0.247 563 D C 1.190 177.474 176.300 -0.028 0.000 1.336 563 D CA 0.327 54.316 54.000 -0.020 0.000 0.976 563 D CB 1.103 41.893 40.800 -0.015 0.000 1.257 563 D HN 0.239 nan 8.370 nan 0.000 0.570 564 K N 2.729 123.118 120.400 -0.019 0.000 1.983 564 K HA -0.135 4.190 4.320 0.009 0.000 0.225 564 K C 1.595 178.190 176.600 -0.008 0.000 1.030 564 K CA 1.686 57.961 56.287 -0.019 0.000 1.027 564 K CB -1.140 31.360 32.500 0.001 0.000 0.757 564 K HN 0.618 nan 8.250 nan 0.000 0.444 565 E N 0.068 120.282 120.200 0.023 0.000 2.113 565 E HA -0.230 4.126 4.350 0.009 0.000 0.210 565 E C 2.342 178.958 176.600 0.025 0.000 1.040 565 E CA 2.145 58.571 56.400 0.044 0.000 0.847 565 E CB -0.677 29.064 29.700 0.068 0.000 0.755 565 E HN 0.660 nan 8.360 nan 0.000 0.459 566 T N 0.961 115.524 114.554 0.016 0.000 2.635 566 T HA -0.273 4.083 4.350 0.009 0.000 0.267 566 T C 2.100 176.800 174.700 -0.000 0.000 1.040 566 T CA 1.437 63.544 62.100 0.012 0.000 1.156 566 T CB -0.795 68.077 68.868 0.006 0.000 0.863 566 T HN 0.391 nan 8.240 nan 0.000 0.430 567 c N 1.142 119.724 118.600 -0.030 0.000 2.393 567 c HA -0.162 4.414 4.570 0.009 0.000 0.276 567 c C 2.886 176.933 174.090 -0.072 0.000 1.215 567 c CA 1.501 57.788 56.329 -0.070 0.000 1.743 567 c CB -1.729 40.705 42.510 -0.126 0.000 2.044 567 c HN 0.590 nan 8.230 nan 0.000 0.464 568 F N 0.116 120.026 119.950 -0.067 0.000 2.250 568 F HA 0.240 4.773 4.527 0.009 0.000 0.301 568 F C 2.412 178.296 175.800 0.139 0.000 1.077 568 F CA 1.933 59.944 58.000 0.019 0.000 1.348 568 F CB -1.311 37.715 39.000 0.043 0.000 1.040 568 F HN 0.625 nan 8.300 nan 0.000 0.509 569 A N -0.546 122.317 122.820 0.071 0.000 2.014 569 A HA 0.358 4.684 4.320 0.009 0.000 0.210 569 A C 1.982 179.622 177.584 0.093 0.000 1.188 569 A CA 1.527 53.608 52.037 0.073 0.000 0.731 569 A CB -1.073 17.950 19.000 0.038 0.000 0.858 569 A HN 0.721 nan 8.150 nan 0.000 0.464 570 E N 0.292 120.538 120.200 0.077 0.000 2.021 570 E HA -0.126 4.229 4.350 0.009 0.000 0.189 570 E C 1.789 178.455 176.600 0.110 0.000 0.980 570 E CA 1.230 57.673 56.400 0.072 0.000 0.803 570 E CB -0.655 29.070 29.700 0.042 0.000 0.766 570 E HN 0.496 nan 8.360 nan 0.000 0.449 571 E N 0.315 120.594 120.200 0.132 0.000 2.204 571 E HA -0.058 4.297 4.350 0.009 0.000 0.194 571 E C 2.348 179.193 176.600 0.409 0.000 0.989 571 E CA 0.952 57.487 56.400 0.224 0.000 0.824 571 E CB -0.519 29.272 29.700 0.151 0.000 0.756 571 E HN 0.532 nan 8.360 nan 0.000 0.477 572 G N 1.242 110.312 108.800 0.450 0.000 2.422 572 G HA2 -0.272 3.693 3.960 0.009 0.000 0.218 572 G HA3 -0.272 3.693 3.960 0.009 0.000 0.218 572 G C 1.896 176.895 174.900 0.165 0.000 1.146 572 G CA 0.723 46.031 45.100 0.348 0.000 0.769 572 G HN 0.179 nan 8.290 nan 0.000 0.547 573 K N 0.318 120.805 120.400 0.145 0.000 2.097 573 K HA 0.081 4.406 4.320 0.009 0.000 0.205 573 K C 3.030 179.672 176.600 0.070 0.000 1.050 573 K CA 1.749 58.094 56.287 0.097 0.000 0.938 573 K CB -0.675 31.873 32.500 0.079 0.000 0.718 573 K HN 0.635 nan 8.250 nan 0.000 0.442 574 K N 0.689 121.139 120.400 0.083 0.000 2.103 574 K HA 0.096 4.422 4.320 0.009 0.000 0.204 574 K C 2.098 178.719 176.600 0.036 0.000 1.052 574 K CA 1.564 57.886 56.287 0.059 0.000 0.945 574 K CB -0.773 31.773 32.500 0.077 0.000 0.722 574 K HN 0.195 nan 8.250 nan 0.000 0.443 575 L N 0.462 121.700 121.223 0.026 0.000 2.005 575 L HA -0.048 4.297 4.340 0.009 0.000 0.207 575 L C 2.511 179.357 176.870 -0.041 0.000 1.072 575 L CA 1.368 56.182 54.840 -0.042 0.000 0.744 575 L CB -0.232 41.701 42.059 -0.210 0.000 0.895 575 L HN 0.180 nan 8.230 nan 0.000 0.433 576 V N 0.174 120.081 119.914 -0.011 0.000 2.282 576 V HA -0.367 3.758 4.120 0.009 0.000 0.249 576 V C 2.755 178.817 176.094 -0.053 0.000 1.057 576 V CA 1.913 64.218 62.300 0.008 0.000 1.032 576 V CB -1.458 30.436 31.823 0.119 0.000 0.645 576 V HN 0.613 nan 8.190 nan 0.000 0.447 577 A N -0.255 122.538 122.820 -0.044 0.000 1.873 577 A HA -0.058 4.267 4.320 0.009 0.000 0.215 577 A C 2.415 179.966 177.584 -0.055 0.000 1.186 577 A CA 2.040 54.037 52.037 -0.067 0.000 0.616 577 A CB -0.829 18.147 19.000 -0.039 0.000 0.823 577 A HN 0.584 nan 8.150 nan 0.000 0.442 578 A N -0.689 122.111 122.820 -0.033 0.000 1.933 578 A HA -0.044 4.281 4.320 0.009 0.000 0.218 578 A C 2.421 179.984 177.584 -0.035 0.000 1.175 578 A CA 2.035 54.056 52.037 -0.026 0.000 0.628 578 A CB -0.750 18.245 19.000 -0.009 0.000 0.814 578 A HN 0.440 nan 8.150 nan 0.000 0.444 579 S N -0.720 114.953 115.700 -0.045 0.000 2.387 579 S HA -0.118 4.357 4.470 0.009 0.000 0.226 579 S C 2.211 176.778 174.600 -0.055 0.000 1.026 579 S CA 1.243 59.411 58.200 -0.053 0.000 0.972 579 S CB -0.220 62.935 63.200 -0.075 0.000 0.814 579 S HN 0.676 nan 8.310 nan 0.000 0.477 580 Q N 0.771 120.529 119.800 -0.070 0.000 2.084 580 Q HA 0.035 4.381 4.340 0.009 0.000 0.202 580 Q C 2.639 178.607 176.000 -0.054 0.000 0.978 580 Q CA 1.143 56.905 55.803 -0.069 0.000 0.844 580 Q CB -0.944 27.704 28.738 -0.150 0.000 0.898 580 Q HN 0.768 nan 8.270 nan 0.000 0.426 581 A N 0.486 123.274 122.820 -0.053 0.000 1.969 581 A HA 0.077 4.403 4.320 0.009 0.000 0.218 581 A C 2.354 179.918 177.584 -0.032 0.000 1.169 581 A CA 1.671 53.683 52.037 -0.040 0.000 0.635 581 A CB -0.818 18.161 19.000 -0.036 0.000 0.810 581 A HN 0.537 nan 8.150 nan 0.000 0.445 582 A N 0.074 122.875 122.820 -0.031 0.000 1.855 582 A HA 0.032 4.357 4.320 0.009 0.000 0.215 582 A C 1.844 179.411 177.584 -0.029 0.000 1.191 582 A CA 1.329 53.350 52.037 -0.026 0.000 0.613 582 A CB -0.616 18.369 19.000 -0.024 0.000 0.829 582 A HN 0.469 nan 8.150 nan 0.000 0.442 583 L N 0.103 121.306 121.223 -0.034 0.000 2.675 583 L HA 0.213 4.559 4.340 0.009 0.000 0.239 583 L C 1.391 178.234 176.870 -0.045 0.000 1.151 583 L CA 0.002 54.819 54.840 -0.039 0.000 0.905 583 L CB -1.750 40.284 42.059 -0.042 0.000 1.057 583 L HN 0.606 nan 8.230 nan 0.000 0.435 584 G N 0.000 108.778 108.800 -0.037 0.000 5.446 584 G HA2 0.000 3.965 3.960 0.009 0.000 0.244 584 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 584 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 584 G HN 0.000 nan 8.290 nan 0.000 0.925